[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

C18H25N3O5 — CID 42982182

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O5/c1-11-6-4-5-7-14(11)20-17(22)12(2)26-18(23)13-8-9-15(19-3)16(10-13)21(24)25/h8-12,14,19H,4-7H2,1-3H3,(H,20,22)
InChIKeyOIWNXZXOJOBVCA-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.88
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 42982182) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
PubChem CID42982182
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O5/c1-11-6-4-5-7-14(11)20-17(22)12(2)26-18(23)13-8-9-15(19-3)16(10-13)21(24)25/h8-12,14,19H,4-7H2,1-3H3,(H,20,22)
InChIKeyOIWNXZXOJOBVCA-UHFFFAOYSA-N
XLogP2.88
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781576
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583122
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (CID 42982182) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is OIWNXZXOJOBVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-11-6-4-5-7-14(11)20-17(22)12(2)26-18(23)13-8-9-15(19-3)16(10-13)21(24)25/h8-12,14,19H,4-7H2,1-3H3,(H,20,22).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 42982182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).