N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide

C23H24N4O3 — CID 55983106

IUPACN-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O3/c1-18-7-2-3-9-20(18)17-26(16-19-8-6-13-24-15-19)23(28)12-14-25-21-10-4-5-11-22(21)27(29)30/h2-11,13,15,25H,12,14,16-17H2,1H3
InChIKeyGAQHUPQUFJGFGO-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.33
Rot. Bonds9

About N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide

N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 55983106) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID55983106
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O3/c1-18-7-2-3-9-20(18)17-26(16-19-8-6-13-24-15-19)23(28)12-14-25-21-10-4-5-11-22(21)27(29)30/h2-11,13,15,25H,12,14,16-17H2,1H3
InChIKeyGAQHUPQUFJGFGO-UHFFFAOYSA-N
XLogP4.33
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.33
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-(3-amino-3-oxopropyl)-N-benzyl-3-(2-nitroanilino)propanamide
CID 134033313
N-benzyl-3-(2-nitroanilino)-N-propan-2-ylpropanamide
CID 24628021
1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
N-[(2-methoxyphenyl)methyl]-3-(2-nitroanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 24627559
3-cyclopropyl-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 47848242
N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55982334
3-[(2R)-1-methoxypropan-2-yl]-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 95278483
N-[(2-methylphenyl)methyl]-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 52725225
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 52725239
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982460
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982842
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide (CID 55983106) is N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide is Cc1ccccc1CN(Cc1cccnc1)C(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is GAQHUPQUFJGFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-18-7-2-3-9-20(18)17-26(16-19-8-6-13-24-15-19)23(28)12-14-25-21-10-4-5-11-22(21)27(29)30/h2-11,13,15,25H,12,14,16-17H2,1H3.
What are the key properties of N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide?
N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 404.47 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-3-(2-nitroanilino)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 55983106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).