N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

C20H21N3O4 — CID 71692350

IUPACN-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H](C)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O4/c1-13-20(26)23(17-6-4-3-5-16(17)19(25)22-13)12-18(24)21-11-14-7-9-15(27-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyGJENWYAJWXIELE-ZDUSSCGKSA-N
MW367.41 g/mol
LogP1.48
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide (PubChem CID 71692350) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
PubChem CID71692350
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H](C)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O4/c1-13-20(26)23(17-6-4-3-5-16(17)19(25)22-13)12-18(24)21-11-14-7-9-15(27-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyGJENWYAJWXIELE-ZDUSSCGKSA-N
XLogP1.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
CID 71963603
2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 71963608
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71692079
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 78149648
1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 104650468
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
N-[(4-methoxyphenyl)methyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2482252
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443210
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2711629
2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 95113870

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide (CID 71692350) is N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide is COc1ccc(CNC(=O)CN2C(=O)[C@H](C)NC(=O)c3ccccc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide?
The InChIKey is GJENWYAJWXIELE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-20(26)23(17-6-4-3-5-16(17)19(25)22-13)12-18(24)21-11-14-7-9-15(27-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)/t13-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide has a molecular weight of 367.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 71692350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).