4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide

C17H23N3O4 — CID 111460227

IUPAC4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CCCC(O)C1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O4/c21-14-3-1-2-11(8-14)10-18-17(22)12-4-7-15(19-13-5-6-13)16(9-12)20(23)24/h4,7,9,11,13-14,19,21H,1-3,5-6,8,10H2,(H,18,22)
InChIKeyRHGCPRKUXFEXQM-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.45
Rot. Bonds6

About 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide (PubChem CID 111460227) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
PubChem CID111460227
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CCCC(O)C1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O4/c21-14-3-1-2-11(8-14)10-18-17(22)12-4-7-15(19-13-5-6-13)16(9-12)20(23)24/h4,7,9,11,13-14,19,21H,1-3,5-6,8,10H2,(H,18,22)
InChIKeyRHGCPRKUXFEXQM-UHFFFAOYSA-N
XLogP2.45
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.45
H-Bond Donors ≤ 53
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

4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 106120935
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103957239
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide (CID 111460227) is 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide is O=C(NCC1CCCC(O)C1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide?
The InChIKey is RHGCPRKUXFEXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-14-3-1-2-11(8-14)10-18-17(22)12-4-7-15(19-13-5-6-13)16(9-12)20(23)24/h4,7,9,11,13-14,19,21H,1-3,5-6,8,10H2,(H,18,22).
What are the key properties of 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide has a molecular weight of 333.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 111460227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).