2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide

C16H18N4O — CID 61139944

IUPAC2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide
SMILESNc1ccc(C(=O)N(Cc2cccnc2)C2CC2)c(N)c1
InChIInChI=1S/C16H18N4O/c17-12-3-6-14(15(18)8-12)16(21)20(13-4-5-13)10-11-2-1-7-19-9-11/h1-3,6-9,13H,4-5,10,17-18H2
InChIKeyCAPOXQPGXBQORE-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.05
Rot. Bonds4

About 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide

2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 61139944) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID61139944
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide
SMILESNc1ccc(C(=O)N(Cc2cccnc2)C2CC2)c(N)c1
InChIInChI=1S/C16H18N4O/c17-12-3-6-14(15(18)8-12)16(21)20(13-4-5-13)10-11-2-1-7-19-9-11/h1-3,6-9,13H,4-5,10,17-18H2
InChIKeyCAPOXQPGXBQORE-UHFFFAOYSA-N
XLogP2.05
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-bromo-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide
CID 79705171
4-amino-N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 62680434
2-chloro-N-cyclopropyl-5-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 91767645
N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 110753074
4-amino-N-cyclopropyl-N-(pyridin-3-ylmethyl)butanamide
CID 54869888
2-hydroxyethyl N-cyclopropyl-N-(pyridin-3-ylmethyl)carbamate
CID 79346079
2-amino-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 63109669
6-chloro-N-cyclopropyl-2-methyl-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide
CID 39543853
N-cyclopropyl-2-(cyclopropylmethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 54869938
cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid
CID 70198989
2-(aminomethyl)-N-cyclopropyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66375904
N-cyclohexyl-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 77082758

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide (CID 61139944) is 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide is Nc1ccc(C(=O)N(Cc2cccnc2)C2CC2)c(N)c1.
What is the InChIKey of 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is CAPOXQPGXBQORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-12-3-6-14(15(18)8-12)16(21)20(13-4-5-13)10-11-2-1-7-19-9-11/h1-3,6-9,13H,4-5,10,17-18H2.
What are the key properties of 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide?
2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 282.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 61139944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).