(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide

C26H28N3O2+ — CID 8858744

IUPAC(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O2/c1-20(28-18-14-22(15-19-28)25(30)21-8-4-2-5-9-21)26(31)27-23-10-12-24(13-11-23)29-16-6-3-7-17-29/h2,4-5,8-15,18-20H,3,6-7,16-17H2,1H3/p+1/t20-/m1/s1
InChIKeyLXHHGMXJYJSGAA-HXUWFJFHSA-O
MW414.53 g/mol
LogP4.40
Rot. Bonds6

About (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide

(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 8858744) has the molecular formula C26H28N3O2+ and a molecular weight of 414.53 g/mol. Its IUPAC name is (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID8858744
Molecular FormulaC26H28N3O2+
Molecular Weight414.53 g/mol
Exact Mass414.22
IUPAC Name(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O2/c1-20(28-18-14-22(15-19-28)25(30)21-8-4-2-5-9-21)26(31)27-23-10-12-24(13-11-23)29-16-6-3-7-17-29/h2,4-5,8-15,18-20H,3,6-7,16-17H2,1H3/p+1/t20-/m1/s1
InChIKeyLXHHGMXJYJSGAA-HXUWFJFHSA-O
XLogP4.40
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 8878010
4-benzoyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 7999170
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 8830923
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
N-[4-(azepan-1-yl)phenyl]-2-phenylmethoxypropanamide
CID 55649917
(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 95288755
2,2-dichloro-N-(4-piperidin-1-ylphenyl)acetamide
CID 1480241
N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988758
(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100500248

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide (CID 8858744) is (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)[n+]1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is LXHHGMXJYJSGAA-HXUWFJFHSA-O. The full InChI is InChI=1S/C26H27N3O2/c1-20(28-18-14-22(15-19-28)25(30)21-8-4-2-5-9-21)26(31)27-23-10-12-24(13-11-23)29-16-6-3-7-17-29/h2,4-5,8-15,18-20H,3,6-7,16-17H2,1H3/p+1/t20-/m1/s1.
What are the key properties of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 414.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 8858744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).