2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide

C17H18ClN3O — CID 35616071

IUPAC2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C17H18ClN3O/c18-16-11-14(7-8-19-16)17(22)20-12-13-3-5-15(6-4-13)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2,(H,20,22)
InChIKeyCQKZBUTYEPCPMJ-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.27
Rot. Bonds4

About 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide

2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide (PubChem CID 35616071) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide
PubChem CID35616071
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C17H18ClN3O/c18-16-11-14(7-8-19-16)17(22)20-12-13-3-5-15(6-4-13)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2,(H,20,22)
InChIKeyCQKZBUTYEPCPMJ-UHFFFAOYSA-N
XLogP3.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide
CID 60602338
2-imidazol-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide
CID 51085922
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007
2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide
CID 23108518
N-[(4-methylphenyl)methyl]-2-(4-phenylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169913
3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 110405088
4-(azepan-1-yl)-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
CID 167851793
3-[3-(dimethylamino)pyrazin-2-yl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 50847566
4-ethoxy-3-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 100576325
4-(methoxymethyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35613985
2-(4-piperidin-1-ylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110648315
4-[(S)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide (CID 35616071) is 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide is O=C(NCc1ccc(N2CCCC2)cc1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide?
The InChIKey is CQKZBUTYEPCPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-16-11-14(7-8-19-16)17(22)20-12-13-3-5-15(6-4-13)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2,(H,20,22).
What are the key properties of 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide?
2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide has a molecular weight of 315.80 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 35616071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).