1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide

C26H35N5O2 — CID 110152347

IUPAC1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
SMILESCNC(=O)C1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1
InChIInChI=1S/C26H35N5O2/c1-27-25(33)26(23-9-4-5-15-28-23)14-8-16-30(20-26)19-24(32)29-21-10-12-22(13-11-21)31-17-6-2-3-7-18-31/h4-5,9-13,15H,2-3,6-8,14,16-20H2,1H3,(H,27,33)(H,29,32)
InChIKeyNBFQILPAFKZGBO-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide

1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide (PubChem CID 110152347) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
PubChem CID110152347
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
SMILESCNC(=O)C1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1
InChIInChI=1S/C26H35N5O2/c1-27-25(33)26(23-9-4-5-15-28-23)14-8-16-30(20-26)19-24(32)29-21-10-12-22(13-11-21)31-17-6-2-3-7-18-31/h4-5,9-13,15H,2-3,6-8,14,16-20H2,1H3,(H,27,33)(H,29,32)
InChIKeyNBFQILPAFKZGBO-UHFFFAOYSA-N
XLogP3.18
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124959329
(3R)-1-[2-oxo-2-(4-phenoxyanilino)ethyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 129458524
(3R)-1-[2-oxo-2-(4-pyridin-3-yloxyanilino)ethyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125026870
1-[[2-(2-methoxyphenyl)phenyl]methyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110149805
(3S)-1-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124986533
1-[2-[(1,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110152705
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 109004730
2-(3,3-dimethylpiperidin-1-yl)-N-(6-piperidin-1-yl-3-pyridinyl)acetamide
CID 136525298
2-(4-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 8543875
N-[4-(azepan-1-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7582099
N-[4-(1,4-oxazepan-4-yl)phenyl]-2-piperidin-1-ylacetamide
CID 155391873
N-[4-(azepan-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 1460513

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide (CID 110152347) is 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide is CNC(=O)C1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1.
What is the InChIKey of 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?
The InChIKey is NBFQILPAFKZGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-27-25(33)26(23-9-4-5-15-28-23)14-8-16-30(20-26)19-24(32)29-21-10-12-22(13-11-21)31-17-6-2-3-7-18-31/h4-5,9-13,15H,2-3,6-8,14,16-20H2,1H3,(H,27,33)(H,29,32).
What are the key properties of 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide?
1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 110152347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).