N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide

C18H20ClN3O3 — CID 108963572

IUPACN-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
SMILESCOc1ccc(NC(=O)C(C)(C)C(=O)NCc2cccnc2)cc1Cl
InChIInChI=1S/C18H20ClN3O3/c1-18(2,16(23)21-11-12-5-4-8-20-10-12)17(24)22-13-6-7-15(25-3)14(19)9-13/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyFBWCWMMKWHGGIZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.02
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide

N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide (PubChem CID 108963572) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
PubChem CID108963572
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
SMILESCOc1ccc(NC(=O)C(C)(C)C(=O)NCc2cccnc2)cc1Cl
InChIInChI=1S/C18H20ClN3O3/c1-18(2,16(23)21-11-12-5-4-8-20-10-12)17(24)22-13-6-7-15(25-3)14(19)9-13/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyFBWCWMMKWHGGIZ-UHFFFAOYSA-N
XLogP3.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963625
6-N-(3-chloro-4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098282
N-(2-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963576
N-(2,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963626
N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958078
N-(3,4-dichlorophenyl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962989
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113163672
N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 731708
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108509
N-(3-chloro-4-methylphenyl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962953
N-(3-chloro-4-methylphenyl)-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108963073
N-(3-chloro-4-methoxyphenyl)-N'-(2-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969247

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide (CID 108963572) is N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide is COc1ccc(NC(=O)C(C)(C)C(=O)NCc2cccnc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The InChIKey is FBWCWMMKWHGGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-18(2,16(23)21-11-12-5-4-8-20-10-12)17(24)22-13-6-7-15(25-3)14(19)9-13/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide has a molecular weight of 361.83 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide is sourced from PubChem (CID 108963572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).