4-(cycloheptylamino)-N-methyl-3-nitrobenzamide

C15H21N3O3 — CID 78969732

IUPAC4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-16-15(19)11-8-9-13(14(10-11)18(20)21)17-12-6-4-2-3-5-7-12/h8-10,12,17H,2-7H2,1H3,(H,16,19)
InChIKeyCUPOBFHRMIFZSU-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.09
Rot. Bonds4

About 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide

4-(cycloheptylamino)-N-methyl-3-nitrobenzamide (PubChem CID 78969732) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
PubChem CID78969732
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-16-15(19)11-8-9-13(14(10-11)18(20)21)17-12-6-4-2-3-5-7-12/h8-10,12,17H,2-7H2,1H3,(H,16,19)
InChIKeyCUPOBFHRMIFZSU-UHFFFAOYSA-N
XLogP3.09
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-methyl-4-[(2-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 106995963
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
CID 103952523
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide
CID 97259594
4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
CID 133473610
N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
3-(cycloheptylamino)-N,4-dimethylbenzamide
CID 43726864
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide (CID 78969732) is 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is CUPOBFHRMIFZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-16-15(19)11-8-9-13(14(10-11)18(20)21)17-12-6-4-2-3-5-7-12/h8-10,12,17H,2-7H2,1H3,(H,16,19).
What are the key properties of 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide?
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 78969732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).