N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide

C18H25N3O4 — CID 24816764

IUPACN-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide
SMILESCC1CCCC(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C18H25N3O4/c1-12-4-3-5-16(13(12)2)20-17(22)10-11-19-18(23)14-6-8-15(9-7-14)21(24)25/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyBISFSMMUOBROKG-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.66
Rot. Bonds6

About N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 24816764) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID24816764
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide
SMILESCC1CCCC(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C18H25N3O4/c1-12-4-3-5-16(13(12)2)20-17(22)10-11-19-18(23)14-6-8-15(9-7-14)21(24)25/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyBISFSMMUOBROKG-UHFFFAOYSA-N
XLogP2.66
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide (CID 24816764) is N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide is CC1CCCC(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C1C.
What is the InChIKey of N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is BISFSMMUOBROKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12-4-3-5-16(13(12)2)20-17(22)10-11-19-18(23)14-6-8-15(9-7-14)21(24)25/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 347.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 24816764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).