[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate

C18H23NO4 — CID 42972403

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
SMILESCC(OC(=O)c1ccc(C=O)cc1)C(=O)NC1CCCCC1C
InChIInChI=1S/C18H23NO4/c1-12-5-3-4-6-16(12)19-17(21)13(2)23-18(22)15-9-7-14(11-20)8-10-15/h7-13,16H,3-6H2,1-2H3,(H,19,21)
InChIKeyKQNKUEVKDFHHIX-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.74
Rot. Bonds5

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate (PubChem CID 42972403) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
PubChem CID42972403
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
SMILESCC(OC(=O)c1ccc(C=O)cc1)C(=O)NC1CCCCC1C
InChIInChI=1S/C18H23NO4/c1-12-5-3-4-6-16(12)19-17(21)13(2)23-18(22)15-9-7-14(11-20)8-10-15/h7-13,16H,3-6H2,1-2H3,(H,19,21)
InChIKeyKQNKUEVKDFHHIX-UHFFFAOYSA-N
XLogP2.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838447
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8986027
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753083
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826467
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915177
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate (CID 42972403) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate is CC(OC(=O)c1ccc(C=O)cc1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate?
The InChIKey is KQNKUEVKDFHHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-5-3-4-6-16(12)19-17(21)13(2)23-18(22)15-9-7-14(11-20)8-10-15/h7-13,16H,3-6H2,1-2H3,(H,19,21).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate has a molecular weight of 317.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate is sourced from PubChem (CID 42972403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).