5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide

C15H13ClN4O — CID 58150024

IUPAC5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1ccc(C#N)cc1
InChIInChI=1S/C15H13ClN4O/c1-9(11-4-2-10(7-17)3-5-11)20-8-12(16)6-13(14(20)18)15(19)21/h2-6,8-9,18H,1H3,(H2,19,21)/b18-14+
InChIKeyIUXINSMYHDTTHC-NBVRZTHBSA-N
MW300.75 g/mol
LogP2.20
Rot. Bonds3

About 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide

5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide (PubChem CID 58150024) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide
PubChem CID58150024
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1ccc(C#N)cc1
InChIInChI=1S/C15H13ClN4O/c1-9(11-4-2-10(7-17)3-5-11)20-8-12(16)6-13(14(20)18)15(19)21/h2-6,8-9,18H,1H3,(H2,19,21)/b18-14+
InChIKeyIUXINSMYHDTTHC-NBVRZTHBSA-N
XLogP2.20
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-imino-1-(1-pyridin-3-ylethyl)pyridine-3-carboxamide
CID 58150020
[2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride
CID 174627708
1-[1-(4-cyanophenyl)ethyl]pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 175163146
5-cyano-2-fluorobenzamide;hydrochloride
CID 165153570
5-chloro-2-imino-1-[(3-methylphenyl)methyl]pyridine-3-carboxamide;hydrobromide
CID 68662047
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
1-[(3-chlorophenyl)methyl]-2-imino-5-methylpyridine-3-carboxamide;hydrobromide
CID 68661775
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide?
The IUPAC name of 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide (CID 58150024) is 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide?
The canonical SMILES for 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide is [H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1ccc(C#N)cc1.
What is the InChIKey of 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide?
The InChIKey is IUXINSMYHDTTHC-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-9(11-4-2-10(7-17)3-5-11)20-8-12(16)6-13(14(20)18)15(19)21/h2-6,8-9,18H,1H3,(H2,19,21)/b18-14+.
What are the key properties of 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide?
5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide has a molecular weight of 300.75 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide is sourced from PubChem (CID 58150024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).