4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide

C22H33N3O2 — CID 109150257

IUPAC4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2CCC(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-24(2)20-13-11-19(12-14-20)23-21(26)17-7-9-18(10-8-17)22(27)25-15-5-3-4-6-16-25/h11-14,17-18H,3-10,15-16H2,1-2H3,(H,23,26)
InChIKeyQVNABQOWTZICGF-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.90
Rot. Bonds4

About 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide

4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide (PubChem CID 109150257) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
PubChem CID109150257
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2CCC(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-24(2)20-13-11-19(12-14-20)23-21(26)17-7-9-18(10-8-17)22(27)25-15-5-3-4-6-16-25/h11-14,17-18H,3-10,15-16H2,1-2H3,(H,23,26)
InChIKeyQVNABQOWTZICGF-UHFFFAOYSA-N
XLogP3.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145710
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256
methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046
N-(4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145697
N-[4-(dimethylamino)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 113008056
N-[4-(dimethylamino)phenyl]-4-oxocyclohexane-1-carboxamide
CID 112520495
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146056
4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 109150262
3-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-3-oxopropanamide
CID 108952723
cyclohexyl-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 113078713
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
4-butyl-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 19206977

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide (CID 109150257) is 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide is CN(C)c1ccc(NC(=O)C2CCC(C(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?
The InChIKey is QVNABQOWTZICGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-24(2)20-13-11-19(12-14-20)23-21(26)17-7-9-18(10-8-17)22(27)25-15-5-3-4-6-16-25/h11-14,17-18H,3-10,15-16H2,1-2H3,(H,23,26).
What are the key properties of 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?
4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 109150257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).