N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide

C19H27ClN4O2 — CID 138809661

IUPACN-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCN1CCCC(C(=O)N2CCCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C19H27ClN4O2/c1-22-9-2-4-15(14-22)18(25)23-10-3-11-24(13-12-23)19(26)21-17-7-5-16(20)6-8-17/h5-8,15H,2-4,9-14H2,1H3,(H,21,26)
InChIKeyAFCXBHWMCTZQHR-UHFFFAOYSA-N
MW378.90 g/mol
LogP2.75
Rot. Bonds2

About N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide

N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 138809661) has the molecular formula C19H27ClN4O2 and a molecular weight of 378.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID138809661
Molecular FormulaC19H27ClN4O2
Molecular Weight378.90 g/mol
Exact Mass378.18
IUPAC NameN-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCN1CCCC(C(=O)N2CCCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C19H27ClN4O2/c1-22-9-2-4-15(14-22)18(25)23-10-3-11-24(13-12-23)19(26)21-17-7-5-16(20)6-8-17/h5-8,15H,2-4,9-14H2,1H3,(H,21,26)
InChIKeyAFCXBHWMCTZQHR-UHFFFAOYSA-N
XLogP2.75
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769153
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
1-N-(4-chlorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3697126
4-(cyclobutanecarbonyl)-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 74243293
N-(4-chlorophenyl)-3-methylpiperidine-1-carboxamide;formic acid
CID 143206932
N-(4-methylphenyl)-3-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxamide
CID 47087366
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 8967746
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
(3R)-N-(4-chlorophenyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboxamide
CID 93072696

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide (CID 138809661) is N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide is CN1CCCC(C(=O)N2CCCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is AFCXBHWMCTZQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O2/c1-22-9-2-4-15(14-22)18(25)23-10-3-11-24(13-12-23)19(26)21-17-7-5-16(20)6-8-17/h5-8,15H,2-4,9-14H2,1H3,(H,21,26).
What are the key properties of N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide?
N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 378.90 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138809661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).