4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide

C14H19N3O4 — CID 103703416

IUPAC4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCC2CCCC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c15-14(19)10-4-5-12(13(7-10)17(20)21)16-8-9-2-1-3-11(18)6-9/h4-5,7,9,11,16,18H,1-3,6,8H2,(H2,15,19)
InChIKeyHUEMTLXAVVAOCT-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.66
Rot. Bonds5

About 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide

4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide (PubChem CID 103703416) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
PubChem CID103703416
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCC2CCCC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c15-14(19)10-4-5-12(13(7-10)17(20)21)16-8-9-2-1-3-11(18)6-9/h4-5,7,9,11,16,18H,1-3,6,8H2,(H2,15,19)
InChIKeyHUEMTLXAVVAOCT-UHFFFAOYSA-N
XLogP1.66
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.66
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

3-amino-4-[(3-hydroxycyclohexyl)methylamino]benzamide
CID 106119994
4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111460227
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 106120935
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide?
The IUPAC name of 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide (CID 103703416) is 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide is NC(=O)c1ccc(NCC2CCCC(O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide?
The InChIKey is HUEMTLXAVVAOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-14(19)10-4-5-12(13(7-10)17(20)21)16-8-9-2-1-3-11(18)6-9/h4-5,7,9,11,16,18H,1-3,6,8H2,(H2,15,19).
What are the key properties of 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide?
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide has a molecular weight of 293.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide is sourced from PubChem (CID 103703416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).