N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide

C24H29N3O4 — CID 42705712

IUPACN-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCCN(C(=O)C2CCCCC2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H29N3O4/c1-18-13-14-20(17-22(18)27(30)31)23(28)25-15-8-16-26(21-11-6-3-7-12-21)24(29)19-9-4-2-5-10-19/h3,6-7,11-14,17,19H,2,4-5,8-10,15-16H2,1H3,(H,25,28)
InChIKeyGIFOKVXIIYFRGS-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.64
Rot. Bonds8

About N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide

N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide (PubChem CID 42705712) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide
PubChem CID42705712
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC NameN-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCCN(C(=O)C2CCCCC2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H29N3O4/c1-18-13-14-20(17-22(18)27(30)31)23(28)25-15-8-16-26(21-11-6-3-7-12-21)24(29)19-9-4-2-5-10-19/h3,6-7,11-14,17,19H,2,4-5,8-10,15-16H2,1H3,(H,25,28)
InChIKeyGIFOKVXIIYFRGS-UHFFFAOYSA-N
XLogP4.64
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
CID 90498788
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-butyl-3-methyl-4-nitro-N-phenylbenzamide
CID 2987199
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 46476101
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99997878

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide (CID 42705712) is N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCCN(C(=O)C2CCCCC2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide?
The InChIKey is GIFOKVXIIYFRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-18-13-14-20(17-22(18)27(30)31)23(28)25-15-8-16-26(21-11-6-3-7-12-21)24(29)19-9-4-2-5-10-19/h3,6-7,11-14,17,19H,2,4-5,8-10,15-16H2,1H3,(H,25,28).
What are the key properties of N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide?
N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide has a molecular weight of 423.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-(cyclohexanecarbonyl)anilino]propyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42705712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).