2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide

C22H31Cl2N3O2 — CID 55412914

IUPAC2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H31Cl2N3O2/c1-25(15-17-6-7-19(23)20(24)14-17)21(28)16-26-12-8-18(9-13-26)22(29)27-10-4-2-3-5-11-27/h6-7,14,18H,2-5,8-13,15-16H2,1H3
InChIKeyDGHDNTYVESWLAO-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide

2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide (PubChem CID 55412914) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
PubChem CID55412914
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H31Cl2N3O2/c1-25(15-17-6-7-19(23)20(24)14-17)21(28)16-26-12-8-18(9-13-26)22(29)27-10-4-2-3-5-11-27/h6-7,14,18H,2-5,8-13,15-16H2,1H3
InChIKeyDGHDNTYVESWLAO-UHFFFAOYSA-N
XLogP4.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide with MolForge

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 119908936
N-[(3,4-dichlorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
CID 111123262
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058368
(3R)-1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 42538132
N-[(3,4-dichlorophenyl)methyl]-2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-methylacetamide
CID 34785448
2-cyclohexyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112792431
1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750842
2-cyclopentyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78771137
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 36853094
3-[(3,4-dichlorophenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78860526
[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 165432911
2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 122603818

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide (CID 55412914) is 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The InChIKey is DGHDNTYVESWLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N3O2/c1-25(15-17-6-7-19(23)20(24)14-17)21(28)16-26-12-8-18(9-13-26)22(29)27-10-4-2-3-5-11-27/h6-7,14,18H,2-5,8-13,15-16H2,1H3.
What are the key properties of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide has a molecular weight of 440.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 55412914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).