3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide

C12H14ClN3O — CID 66463593

IUPAC3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1ccncc1Cl
InChIInChI=1S/C12H14ClN3O/c1-3-16(8-9(2)6-14)12(17)10-4-5-15-7-11(10)13/h4-5,7,9H,3,8H2,1-2H3
InChIKeyRMJWHVACHJVSFU-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.36
Rot. Bonds4

About 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide

3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide (PubChem CID 66463593) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide
PubChem CID66463593
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1ccncc1Cl
InChIInChI=1S/C12H14ClN3O/c1-3-16(8-9(2)6-14)12(17)10-4-5-15-7-11(10)13/h4-5,7,9H,3,8H2,1-2H3
InChIKeyRMJWHVACHJVSFU-UHFFFAOYSA-N
XLogP2.36
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 61110331
3-chloro-N-ethyl-N-propylpyridine-4-carboxamide
CID 66463826
3-chloro-N-ethyl-N-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]pyridine-4-carboxamide
CID 97099338
5-chloro-N-[(2R)-2-cyanopropyl]-N-ethylquinoline-8-carboxamide
CID 95281732
3-chloro-N,N-dipropylpyridine-4-carboxamide
CID 66463803
4-chloro-N-(2-cyanopropyl)-N-ethyl-2-hydroxybenzamide
CID 54988577
2-amino-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
CID 62186486
2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
CID 113255171
3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 79841476
N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide
CID 114343549
3-chloro-N-[2-(dimethylamino)ethyl]-N-propylpyridine-4-carboxamide
CID 66483955
3-chloro-N-[2-(diethylamino)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 66484898

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide?
The IUPAC name of 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide (CID 66463593) is 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide?
The canonical SMILES for 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide is CCN(CC(C)C#N)C(=O)c1ccncc1Cl.
What is the InChIKey of 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide?
The InChIKey is RMJWHVACHJVSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-16(8-9(2)6-14)12(17)10-4-5-15-7-11(10)13/h4-5,7,9H,3,8H2,1-2H3.
What are the key properties of 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide?
3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide has a molecular weight of 251.72 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide is sourced from PubChem (CID 66463593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).