2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C23H29N3O5 — CID 135964332

IUPAC2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCOc1ccc([C@@H](C)NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C23H29N3O5/c1-6-30-18-9-8-15(10-21(18)31-7-2)14(3)24-13-22-25-17-12-20(29-5)19(28-4)11-16(17)23(27)26-22/h8-12,14,24H,6-7,13H2,1-5H3,(H,25,26,27)/t14-/m1/s1
InChIKeyBNMQSAFLDFAADM-CQSZACIVSA-N
MW427.50 g/mol
LogP3.59
Rot. Bonds10

About 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135964332) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135964332
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCOc1ccc([C@@H](C)NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C23H29N3O5/c1-6-30-18-9-8-15(10-21(18)31-7-2)14(3)24-13-22-25-17-12-20(29-5)19(28-4)11-16(17)23(27)26-22/h8-12,14,24H,6-7,13H2,1-5H3,(H,25,26,27)/t14-/m1/s1
InChIKeyBNMQSAFLDFAADM-CQSZACIVSA-N
XLogP3.59
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-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

2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135809490
6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964329
2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135848624
2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135751347
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964295
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 136919694
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789391
N-(2,5-diethoxyphenyl)-2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide
CID 135979024

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135964332) is 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is CCOc1ccc([C@@H](C)NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1OCC.
What is the InChIKey of 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is BNMQSAFLDFAADM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-6-30-18-9-8-15(10-21(18)31-7-2)14(3)24-13-22-25-17-12-20(29-5)19(28-4)11-16(17)23(27)26-22/h8-12,14,24H,6-7,13H2,1-5H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 427.50 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135964332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).