2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C20H31ClN4O — CID 131936497

IUPAC2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C2CCN(c3ccccc3Cl)CC2)CC1
InChIInChI=1S/C20H31ClN4O/c1-22(2)20(26)16-23-10-5-11-24(15-14-23)17-8-12-25(13-9-17)19-7-4-3-6-18(19)21/h3-4,6-7,17H,5,8-16H2,1-2H3
InChIKeyVWVAJDOJKJUMIQ-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 131936497) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID131936497
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C2CCN(c3ccccc3Cl)CC2)CC1
InChIInChI=1S/C20H31ClN4O/c1-22(2)20(26)16-23-10-5-11-24(15-14-23)17-8-12-25(13-9-17)19-7-4-3-6-18(19)21/h3-4,6-7,17H,5,8-16H2,1-2H3
InChIKeyVWVAJDOJKJUMIQ-UHFFFAOYSA-N
XLogP2.40
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetamide
CID 56890289
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 36846949
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethanone
CID 57442804
N,N-dimethyl-3-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]propanamide
CID 95713260
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
N,N-dimethyl-2-[4-[(3R)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]acetamide
CID 97317126
2-chloro-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46453696
1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 45252707
1-(4-cyclopentylpiperazin-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 57442352
2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110008124
N-(4-aminophenyl)-2-(4-cyclopropylpiperazin-1-yl)-N-methylacetamide
CID 61440037
2-(4-cyclohexylpiperazin-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 134483239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 131936497) is 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(C2CCN(c3ccccc3Cl)CC2)CC1.
What is the InChIKey of 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is VWVAJDOJKJUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-22(2)20(26)16-23-10-5-11-24(15-14-23)17-8-12-25(13-9-17)19-7-4-3-6-18(19)21/h3-4,6-7,17H,5,8-16H2,1-2H3.
What are the key properties of 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 378.95 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 131936497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).