N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide

C16H16ClN3O2 — CID 108947833

IUPACN'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
SMILESCc1c(Cl)cccc1NC(=O)CC(=O)NCc1ccncc1
InChIInChI=1S/C16H16ClN3O2/c1-11-13(17)3-2-4-14(11)20-16(22)9-15(21)19-10-12-5-7-18-8-6-12/h2-8H,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyMGFARTXIVLBEPA-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.69
Rot. Bonds5

About N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide

N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide (PubChem CID 108947833) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
PubChem CID108947833
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC NameN'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
SMILESCc1c(Cl)cccc1NC(=O)CC(=O)NCc1ccncc1
InChIInChI=1S/C16H16ClN3O2/c1-11-13(17)3-2-4-14(11)20-16(22)9-15(21)19-10-12-5-7-18-8-6-12/h2-8H,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyMGFARTXIVLBEPA-UHFFFAOYSA-N
XLogP2.69
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 6470630
N-(3-chloro-2-methylphenyl)-3-pyridin-4-ylpropanamide
CID 110468468
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
N'-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947828
N'-(3-chloro-2-methylphenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
CID 108946920
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
3-[acetyl(pyridin-4-ylmethyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 113120650
N'-(3-chloro-2-methylphenyl)-N-[(2-pyrazol-1-ylphenyl)methyl]propanediamide
CID 131893479
N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide
CID 108814646
N'-(2-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947846
N'-(3-chloro-2-methylphenyl)-N-(3-chlorophenyl)propanediamide
CID 108954940
N-[(2-chlorophenyl)methyl]-N'-(2,3-dimethylphenyl)propanediamide
CID 108946597

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide?
The IUPAC name of N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide (CID 108947833) is N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide.
What is the SMILES notation for N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide?
The canonical SMILES for N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide is Cc1c(Cl)cccc1NC(=O)CC(=O)NCc1ccncc1.
What is the InChIKey of N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide?
The InChIKey is MGFARTXIVLBEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-11-13(17)3-2-4-14(11)20-16(22)9-15(21)19-10-12-5-7-18-8-6-12/h2-8H,9-10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide?
N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide has a molecular weight of 317.78 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide is sourced from PubChem (CID 108947833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).