(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide

C22H33N3O2 — CID 94621419

IUPAC(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
SMILESCC(C)C(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H33N3O2/c1-17(2)22(27)25-16-8-5-9-20(25)21(26)23-18-10-12-19(13-11-18)24-14-6-3-4-7-15-24/h10-13,17,20H,3-9,14-16H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyPQKBVMVTLISGOI-HXUWFJFHSA-N
MW371.52 g/mol
LogP4.04
Rot. Bonds4

About (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide

(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide (PubChem CID 94621419) has the molecular formula C22H33N3O2 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
PubChem CID94621419
Molecular FormulaC22H33N3O2
Molecular Weight371.52 g/mol
Exact Mass371.26
IUPAC Name(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
SMILESCC(C)C(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H33N3O2/c1-17(2)22(27)25-16-8-5-9-20(25)21(26)23-18-10-12-19(13-11-18)24-14-6-3-4-7-15-24/h10-13,17,20H,3-9,14-16H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyPQKBVMVTLISGOI-HXUWFJFHSA-N
XLogP4.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.04
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

(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 1055952
N-[4-(diethylamino)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527411
N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343971
1-(2-methylpropanoyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55875608
1-(2-methylpropanoyl)-N-(4-phenyldiazenylphenyl)pyrrolidine-2-carboxamide
CID 60527303
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
(2S)-N-(4-chlorophenyl)-1-(2-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 110354039
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726
N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide
CID 64562834
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
1-(2-methylpropanoyl)-N-(3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55883513

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide (CID 94621419) is (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide is CC(C)C(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide?
The InChIKey is PQKBVMVTLISGOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-17(2)22(27)25-16-8-5-9-20(25)21(26)23-18-10-12-19(13-11-18)24-14-6-3-4-7-15-24/h10-13,17,20H,3-9,14-16H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide?
(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide has a molecular weight of 371.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide is sourced from PubChem (CID 94621419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).