N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide

C15H16ClN3O2 — CID 122151884

IUPACN-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide
SMILESN#CCc1ccc(NC(=O)C2CCCCC(=O)N2)c(Cl)c1
InChIInChI=1S/C15H16ClN3O2/c16-11-9-10(7-8-17)5-6-12(11)19-15(21)13-3-1-2-4-14(20)18-13/h5-6,9,13H,1-4,7H2,(H,18,20)(H,19,21)
InChIKeyZNTBKDZQFYFVBQ-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.40
Rot. Bonds3

About N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide

N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide (PubChem CID 122151884) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide
PubChem CID122151884
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC NameN-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide
SMILESN#CCc1ccc(NC(=O)C2CCCCC(=O)N2)c(Cl)c1
InChIInChI=1S/C15H16ClN3O2/c16-11-9-10(7-8-17)5-6-12(11)19-15(21)13-3-1-2-4-14(20)18-13/h5-6,9,13H,1-4,7H2,(H,18,20)(H,19,21)
InChIKeyZNTBKDZQFYFVBQ-UHFFFAOYSA-N
XLogP2.40
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea
CID 20544601
(2R)-N-[2-(3,4-dichlorophenyl)ethyl]-6-oxopiperidine-2-carboxamide
CID 146133576
(2R)-N-(3,5-dichloro-4-fluorophenyl)-6-oxopiperidine-2-carboxamide
CID 146122047
N-[(4-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
CID 110196319
N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide
CID 5220233
(2S)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 28881291
(2R)-N-(3,5-dichloro-2-hydroxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 103891199
(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 61180184
(2R)-N-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopiperidine-2-carboxamide
CID 146122027
(2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide
CID 134459549
N-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690499
N-[4-(cyanomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43709053

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide?
The IUPAC name of N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide (CID 122151884) is N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide?
The canonical SMILES for N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide is N#CCc1ccc(NC(=O)C2CCCCC(=O)N2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide?
The InChIKey is ZNTBKDZQFYFVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-11-9-10(7-8-17)5-6-12(11)19-15(21)13-3-1-2-4-14(20)18-13/h5-6,9,13H,1-4,7H2,(H,18,20)(H,19,21).
What are the key properties of N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide?
N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide has a molecular weight of 305.77 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 122151884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).