4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide

C18H27N3O4 — CID 133344086

IUPAC4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCC2(C)CCCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O4/c1-12(2)20-17(23)13-7-8-14(15(10-13)21(24)25)19-11-18(3)9-5-4-6-16(18)22/h7-8,10,12,16,19,22H,4-6,9,11H2,1-3H3,(H,20,23)
InChIKeyCNNZUYVJYWJDMV-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.09
Rot. Bonds6

About 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide

4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133344086) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133344086
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCC2(C)CCCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O4/c1-12(2)20-17(23)13-7-8-14(15(10-13)21(24)25)19-11-18(3)9-5-4-6-16(18)22/h7-8,10,12,16,19,22H,4-6,9,11H2,1-3H3,(H,20,23)
InChIKeyCNNZUYVJYWJDMV-UHFFFAOYSA-N
XLogP3.09
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.09
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-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133344081
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
CID 133344088
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-N-methyl-3-nitrobenzamide
CID 133491719
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
CID 133343989

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide (CID 133344086) is 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NCC2(C)CCCCC2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is CNNZUYVJYWJDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)20-17(23)13-7-8-14(15(10-13)21(24)25)19-11-18(3)9-5-4-6-16(18)22/h7-8,10,12,16,19,22H,4-6,9,11H2,1-3H3,(H,20,23).
What are the key properties of 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 349.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133344086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).