N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide

C21H28N4O4 — CID 172662124

IUPACN-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCc1ccc(C(=O)N2CCCNC(=O)C2)cc1NC(=O)CN1CCCCCC1=O
InChIInChI=1S/C21H28N4O4/c1-15-7-8-16(21(29)25-11-5-9-22-18(26)13-25)12-17(15)23-19(27)14-24-10-4-2-3-6-20(24)28/h7-8,12H,2-6,9-11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyMSJDXLDPEOPOIP-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.30
Rot. Bonds4

About N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide

N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 172662124) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID172662124
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCc1ccc(C(=O)N2CCCNC(=O)C2)cc1NC(=O)CN1CCCCCC1=O
InChIInChI=1S/C21H28N4O4/c1-15-7-8-16(21(29)25-11-5-9-22-18(26)13-25)12-17(15)23-19(27)14-24-10-4-2-3-6-20(24)28/h7-8,12H,2-6,9-11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyMSJDXLDPEOPOIP-UHFFFAOYSA-N
XLogP1.30
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]-N-propylbenzamide
CID 131943171
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
N-[4-(3-oxopiperazin-1-yl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78883362
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
N-(4-chloro-2-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 86930614
[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea
CID 62896644
N-(4-methyl-2-pyridinyl)-2-(2-oxoazocan-1-yl)acetamide
CID 47265912
N-(2-bromo-4-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 110689876
4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide
CID 9186151
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
N-(5-chloro-2-methylphenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841442
N-(2,5-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777229

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide (CID 172662124) is N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide is Cc1ccc(C(=O)N2CCCNC(=O)C2)cc1NC(=O)CN1CCCCCC1=O.
What is the InChIKey of N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is MSJDXLDPEOPOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-15-7-8-16(21(29)25-11-5-9-22-18(26)13-25)12-17(15)23-19(27)14-24-10-4-2-3-6-20(24)28/h7-8,12H,2-6,9-11,13-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide?
N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 400.48 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 172662124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).