1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C20H23N3O2 — CID 136511531

IUPAC1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)CCN3C)cc1
InChIInChI=1S/C20H23N3O2/c1-14-3-5-15(6-4-14)9-11-21-20(25)16-7-8-18-17(13-16)22-19(24)10-12-23(18)2/h3-8,13H,9-12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeySYGNRTZELUAAKX-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.75
Rot. Bonds4

About 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 136511531) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID136511531
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)CCN3C)cc1
InChIInChI=1S/C20H23N3O2/c1-14-3-5-15(6-4-14)9-11-21-20(25)16-7-8-18-17(13-16)22-19(24)10-12-23(18)2/h3-8,13H,9-12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeySYGNRTZELUAAKX-UHFFFAOYSA-N
XLogP2.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 154858863
N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119407918
N-[2-(cycloheptylamino)ethyl]-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119620864
1-methyl-N-[2-(methylamino)propyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 120830743
2-[methyl-(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]acetic acid
CID 119346700
N-(1-amino-2-methylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119524136
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 51092263
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789900
N-(1-amino-2-cyclopropylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;dihydrochloride
CID 119575005
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172205

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 136511531) is 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is Cc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)CCN3C)cc1.
What is the InChIKey of 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is SYGNRTZELUAAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-3-5-15(6-4-14)9-11-21-20(25)16-7-8-18-17(13-16)22-19(24)10-12-23(18)2/h3-8,13H,9-12H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 136511531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).