azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone

C23H30N4O — CID 109196821

IUPACazepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
SMILESO=C(c1ccc(Nc2ccc(N3CCCCC3)cc2)cn1)N1CCCCCC1
InChIInChI=1S/C23H30N4O/c28-23(27-16-4-1-2-5-17-27)22-13-10-20(18-24-22)25-19-8-11-21(12-9-19)26-14-6-3-7-15-26/h8-13,18,25H,1-7,14-17H2
InChIKeyDGGWBZKCXCDTLO-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.83
Rot. Bonds4

About azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone

azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone (PubChem CID 109196821) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
PubChem CID109196821
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Nameazepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
SMILESO=C(c1ccc(Nc2ccc(N3CCCCC3)cc2)cn1)N1CCCCCC1
InChIInChI=1S/C23H30N4O/c28-23(27-16-4-1-2-5-17-27)22-13-10-20(18-24-22)25-19-8-11-21(12-9-19)26-14-6-3-7-15-26/h8-13,18,25H,1-7,14-17H2
InChIKeyDGGWBZKCXCDTLO-UHFFFAOYSA-N
XLogP4.83
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-fluoroanilino)-2-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109193490
(5-anilino-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109181859
azepan-1-yl-(5-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109182048
N-[4-[[6-(piperidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109182665
pyrrolidin-1-yl-[5-(4-pyrrolidin-1-ylanilino)pyrazin-2-yl]methanone
CID 109273648
N-[4-[[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109181915
azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone
CID 109218598
5-(4-piperidin-1-ylanilino)-N-propan-2-ylpyridine-2-carboxamide
CID 109179591
(3-methylpiperidin-1-yl)-[5-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]methanone
CID 109196383
[5-(2,6-difluoroanilino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182712
5-(4-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109199047
azepan-1-yl-(5-hydrazinyl-2-pyridinyl)methanone
CID 104642343

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone (CID 109196821) is azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone is O=C(c1ccc(Nc2ccc(N3CCCCC3)cc2)cn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone?
The InChIKey is DGGWBZKCXCDTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c28-23(27-16-4-1-2-5-17-27)22-13-10-20(18-24-22)25-19-8-11-21(12-9-19)26-14-6-3-7-15-26/h8-13,18,25H,1-7,14-17H2.
What are the key properties of azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone?
azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone has a molecular weight of 378.52 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone is sourced from PubChem (CID 109196821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).