N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide

C27H24ClN3O3 — CID 123738402

IUPACN-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESNC(O)CNC(=O)C(=Cc1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H24ClN3O3/c28-21-10-5-18(6-11-21)15-24(27(33)30-16-26(29)32)19-8-13-23(14-9-19)34-17-22-12-7-20-3-1-2-4-25(20)31-22/h1-15,26,32H,16-17,29H2,(H,30,33)
InChIKeyGCCMFZURXOYYBX-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.40
Rot. Bonds8

About N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide

N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 123738402) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID123738402
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC NameN-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESNC(O)CNC(=O)C(=Cc1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H24ClN3O3/c28-21-10-5-18(6-11-21)15-24(27(33)30-16-26(29)32)19-8-13-23(14-9-19)34-17-22-12-7-20-3-1-2-4-25(20)31-22/h1-15,26,32H,16-17,29H2,(H,30,33)
InChIKeyGCCMFZURXOYYBX-UHFFFAOYSA-N
XLogP4.40
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 54591118
3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 67124755
(E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 70169804
N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 123266598
N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 67124597
2-[[(E)-3-phenyl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]propanoic acid
CID 70168941
3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 67124500
N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 67124693
(E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 54591732
3-[[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]amino]propanenitrile
CID 70169800
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one
CID 67124721

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (CID 123738402) is N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is NC(O)CNC(=O)C(=Cc1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is GCCMFZURXOYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c28-21-10-5-18(6-11-21)15-24(27(33)30-16-26(29)32)19-8-13-23(14-9-19)34-17-22-12-7-20-3-1-2-4-25(20)31-22/h1-15,26,32H,16-17,29H2,(H,30,33).
What are the key properties of N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?
N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 473.96 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 123738402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).