2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide

C17H20ClN3O — CID 51111727

IUPAC2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
SMILESCN(C)C(CNC(=O)c1ccnc(Cl)c1)Cc1ccccc1
InChIInChI=1S/C17H20ClN3O/c1-21(2)15(10-13-6-4-3-5-7-13)12-20-17(22)14-8-9-19-16(18)11-14/h3-9,11,15H,10,12H2,1-2H3,(H,20,22)
InChIKeyWMEBNGVZRXDKAG-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.64
Rot. Bonds6

About 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide

2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide (PubChem CID 51111727) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
PubChem CID51111727
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
SMILESCN(C)C(CNC(=O)c1ccnc(Cl)c1)Cc1ccccc1
InChIInChI=1S/C17H20ClN3O/c1-21(2)15(10-13-6-4-3-5-7-13)12-20-17(22)14-8-9-19-16(18)11-14/h3-9,11,15H,10,12H2,1-2H3,(H,20,22)
InChIKeyWMEBNGVZRXDKAG-UHFFFAOYSA-N
XLogP2.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
CID 86918031
N-[2-(dimethylamino)-3-phenylpropyl]-3-iodobenzamide
CID 42907096
2-chloro-N-(2-phenylpropyl)pyridine-4-carboxamide
CID 46520684
3,6-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-2-carboxamide
CID 134025831
7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51265230
2,5-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]thiophene-3-carboxamide
CID 51251317
2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-5-methylsulfanylbenzamide
CID 51150496
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(dimethylsulfamoyl)benzamide
CID 8794851
4-chloro-3-(diethylsulfamoyl)-N-[2-(dimethylamino)-3-phenylpropyl]benzamide
CID 4876896
N-[2-(dimethylamino)-3-phenylpropyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55450378
N-[2-(dimethylamino)-3-phenylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51150482
N-[2-[[2-(dimethylamino)-3-phenylpropyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51186432

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide (CID 51111727) is 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide is CN(C)C(CNC(=O)c1ccnc(Cl)c1)Cc1ccccc1.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide?
The InChIKey is WMEBNGVZRXDKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-21(2)15(10-13-6-4-3-5-7-13)12-20-17(22)14-8-9-19-16(18)11-14/h3-9,11,15H,10,12H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide?
2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide has a molecular weight of 317.82 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide is sourced from PubChem (CID 51111727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).