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

C30H32N2O3 — CID 169270128

IUPAC2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C30H32N2O3/c1-6-32(7-2)30(34)23-15-11-12-16-26(23)31-21(5)24-17-19(3)18-25-27(33)20(4)28(35-29(24)25)22-13-9-8-10-14-22/h8-18,21,31H,6-7H2,1-5H3/t21-/m1/s1
InChIKeyCIASGFWBDGIVLI-OAQYLSRUSA-N
MW468.60 g/mol
LogP6.73
Rot. Bonds7

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

2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide (PubChem CID 169270128) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
PubChem CID169270128
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C30H32N2O3/c1-6-32(7-2)30(34)23-15-11-12-16-26(23)31-21(5)24-17-19(3)18-25-27(33)20(4)28(35-29(24)25)22-13-9-8-10-14-22/h8-18,21,31H,6-7H2,1-5H3/t21-/m1/s1
InChIKeyCIASGFWBDGIVLI-OAQYLSRUSA-N
XLogP6.73
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111336
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide
CID 166111132

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide (CID 169270128) is 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide?
The InChIKey is CIASGFWBDGIVLI-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-6-32(7-2)30(34)23-15-11-12-16-26(23)31-21(5)24-17-19(3)18-25-27(33)20(4)28(35-29(24)25)22-13-9-8-10-14-22/h8-18,21,31H,6-7H2,1-5H3/t21-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide?
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide has a molecular weight of 468.60 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 169270128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).