4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one

C67H68N4O8 — CID 160627971

IUPAC4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESC.O=c1ccc2c([C@@H](O)CN(CCc3ccc(O)cc3)Cc3ccccc3)ccc(OCc3ccccc3)c2[nH]1.O=c1ccc2c([C@@H]3CO3)ccc(OCc3ccccc3)c2[nH]1.Oc1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C33H32N2O4.C18H15NO3.C15H17NO.CH4/c36-27-13-11-24(12-14-27)19-20-35(21-25-7-3-1-4-8-25)22-30(37)28-15-17-31(33-29(28)16-18-32(38)34-33)39-23-26-9-5-2-6-10-26;20-17-9-7-14-13(16-11-22-16)6-8-15(18(14)19-17)21-10-12-4-2-1-3-5-12;17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14;/h1-18,30,36-37H,19-23H2,(H,34,38);1-9,16H,10-11H2,(H,19,20);1-9,16-17H,10-12H2;1H4/t30-;16-;;/m00../s1
InChIKeyRHOAYUDHONRSDC-DKTRBFJPSA-N
MW1057.30 g/mol
LogP12.13
Rot. Bonds20

About 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one

4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 160627971) has the molecular formula C67H68N4O8 and a molecular weight of 1057.30 g/mol. Its IUPAC name is 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID160627971
Molecular FormulaC67H68N4O8
Molecular Weight1057.30 g/mol
Exact Mass1056.50
IUPAC Name4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESC.O=c1ccc2c([C@@H](O)CN(CCc3ccc(O)cc3)Cc3ccccc3)ccc(OCc3ccccc3)c2[nH]1.O=c1ccc2c([C@@H]3CO3)ccc(OCc3ccccc3)c2[nH]1.Oc1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C33H32N2O4.C18H15NO3.C15H17NO.CH4/c36-27-13-11-24(12-14-27)19-20-35(21-25-7-3-1-4-8-25)22-30(37)28-15-17-31(33-29(28)16-18-32(38)34-33)39-23-26-9-5-2-6-10-26;20-17-9-7-14-13(16-11-22-16)6-8-15(18(14)19-17)21-10-12-4-2-1-3-5-12;17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14;/h1-18,30,36-37H,19-23H2,(H,34,38);1-9,16H,10-11H2,(H,19,20);1-9,16-17H,10-12H2;1H4/t30-;16-;;/m00../s1
InChIKeyRHOAYUDHONRSDC-DKTRBFJPSA-N
XLogP12.13
TPSA172.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.30
LogP ≤ 512.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;5-(oxiran-2-yl)-8-phenylmethoxy-1H-quinolin-2-one
CID 142244182
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
CID 91610204
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
CID 66941449
1-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
CID 91481153
5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 143017414
5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 175674222
5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 67520437
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832
[5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid
CID 66770159
5-[(1R)-2-[(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 11386205

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one (CID 160627971) is 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one is C.O=c1ccc2c([C@@H](O)CN(CCc3ccc(O)cc3)Cc3ccccc3)ccc(OCc3ccccc3)c2[nH]1.O=c1ccc2c([C@@H]3CO3)ccc(OCc3ccccc3)c2[nH]1.Oc1ccc(CCNCc2ccccc2)cc1.
What is the InChIKey of 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is RHOAYUDHONRSDC-DKTRBFJPSA-N. The full InChI is InChI=1S/C33H32N2O4.C18H15NO3.C15H17NO.CH4/c36-27-13-11-24(12-14-27)19-20-35(21-25-7-3-1-4-8-25)22-30(37)28-15-17-31(33-29(28)16-18-32(38)34-33)39-23-26-9-5-2-6-10-26;20-17-9-7-14-13(16-11-22-16)6-8-15(18(14)19-17)21-10-12-4-2-1-3-5-12;17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14;/h1-18,30,36-37H,19-23H2,(H,34,38);1-9,16H,10-11H2,(H,19,20);1-9,16-17H,10-12H2;1H4/t30-;16-;;/m00../s1.
What are the key properties of 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one?
4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 1057.30 g/mol, XLogP of 12.13, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)ethyl]phenol;5-[(1R)-2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;methane;5-[(2R)-oxiran-2-yl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 160627971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).