(4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C24H31N3O4 — CID 30344865

IUPAC(4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCOc1ccc(CN(CC)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC
InChIInChI=1S/C24H31N3O4/c1-5-26(15-18-11-12-21(31-6-2)22(14-18)30-4)16-24(29)27-17(3)13-23(28)25-19-9-7-8-10-20(19)27/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeyGJDMLPJNZUKTQB-KRWDZBQOSA-N
MW425.53 g/mol
LogP3.68
Rot. Bonds8

About (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 30344865) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID30344865
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCOc1ccc(CN(CC)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC
InChIInChI=1S/C24H31N3O4/c1-5-26(15-18-11-12-21(31-6-2)22(14-18)30-4)16-24(29)27-17(3)13-23(28)25-19-9-7-8-10-20(19)27/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeyGJDMLPJNZUKTQB-KRWDZBQOSA-N
XLogP3.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-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

5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42927848
3-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 42927672
5-[2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17419218
ethyl N-[2-[ethyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]acetyl]carbamate
CID 8792288
4-[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9349298
2-[ethyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 46614321
2-[ethyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 8792857
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 43023064
(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8539604
5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42927843
5-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 135715113
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-(4-methylphenoxy)acetamide
CID 42927653

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 30344865) is (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCOc1ccc(CN(CC)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC.
What is the InChIKey of (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is GJDMLPJNZUKTQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-26(15-18-11-12-21(31-6-2)22(14-18)30-4)16-24(29)27-17(3)13-23(28)25-19-9-7-8-10-20(19)27/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 425.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 30344865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).