N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide

C17H18N4O3 — CID 78831632

IUPACN-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
SMILESCN(Cc1cccnc1)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-20(11-12-3-2-8-18-10-12)15-7-4-13(9-16(15)21(23)24)17(22)19-14-5-6-14/h2-4,7-10,14H,5-6,11H2,1H3,(H,19,22)
InChIKeyYBQVEEMZQUFQKP-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.52
Rot. Bonds6

About N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide

N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide (PubChem CID 78831632) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
PubChem CID78831632
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
SMILESCN(Cc1cccnc1)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-20(11-12-3-2-8-18-10-12)15-7-4-13(9-16(15)21(23)24)17(22)19-14-5-6-14/h2-4,7-10,14H,5-6,11H2,1H3,(H,19,22)
InChIKeyYBQVEEMZQUFQKP-UHFFFAOYSA-N
XLogP2.52
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
4-(dimethylamino)-3-nitro-N-(2-pyridin-3-ylethyl)benzamide
CID 25349409
N-cyclopropyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 38006514
3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
CID 122059583
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 9183640
4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9183438
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
1-[3-chloro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]ethanone
CID 62909147

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide (CID 78831632) is N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide is CN(Cc1cccnc1)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide?
The InChIKey is YBQVEEMZQUFQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-20(11-12-3-2-8-18-10-12)15-7-4-13(9-16(15)21(23)24)17(22)19-14-5-6-14/h2-4,7-10,14H,5-6,11H2,1H3,(H,19,22).
What are the key properties of N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide?
N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide has a molecular weight of 326.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide is sourced from PubChem (CID 78831632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).