3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide

C33H30N2O3 — CID 170339375

IUPAC3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide
SMILESCc1cc([C@@H](C)Nc2c(Cc3ccccc3)cccc2C(N)=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C33H30N2O3/c1-20-17-27(32-28(18-20)30(36)21(2)31(38-32)24-13-8-5-9-14-24)22(3)35-29-25(15-10-16-26(29)33(34)37)19-23-11-6-4-7-12-23/h4-18,22,35H,19H2,1-3H3,(H2,34,37)/t22-/m1/s1
InChIKeyRWDLRXDNZXBLIF-JOCHJYFZSA-N
MW502.61 g/mol
LogP6.94
Rot. Bonds7

About 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide

3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide (PubChem CID 170339375) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide.

Molecular Properties

Compound Name3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide
PubChem CID170339375
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide
SMILESCc1cc([C@@H](C)Nc2c(Cc3ccccc3)cccc2C(N)=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C33H30N2O3/c1-20-17-27(32-28(18-20)30(36)21(2)31(38-32)24-13-8-5-9-14-24)22(3)35-29-25(15-10-16-26(29)33(34)37)19-23-11-6-4-7-12-23/h4-18,22,35H,19H2,1-3H3,(H2,34,37)/t22-/m1/s1
InChIKeyRWDLRXDNZXBLIF-JOCHJYFZSA-N
XLogP6.94
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
CID 169270094
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 170420560
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide?
The IUPAC name of 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide (CID 170339375) is 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide.
What is the SMILES notation for 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide?
The canonical SMILES for 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide is Cc1cc([C@@H](C)Nc2c(Cc3ccccc3)cccc2C(N)=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide?
The InChIKey is RWDLRXDNZXBLIF-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-20-17-27(32-28(18-20)30(36)21(2)31(38-32)24-13-8-5-9-14-24)22(3)35-29-25(15-10-16-26(29)33(34)37)19-23-11-6-4-7-12-23/h4-18,22,35H,19H2,1-3H3,(H2,34,37)/t22-/m1/s1.
What are the key properties of 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide?
3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide has a molecular weight of 502.61 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide is sourced from PubChem (CID 170339375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).