[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

C27H34N2O4 — CID 4565386

IUPAC[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C27H34N2O4/c1-4-19(2)20-14-16-21(17-15-20)28-25(30)18-33-27(32)24-13-9-8-12-23(24)26(31)29(3)22-10-6-5-7-11-22/h8-9,12-17,19,22H,4-7,10-11,18H2,1-3H3,(H,28,30)
InChIKeyFMEMVDYGYDVGPN-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.40
Rot. Bonds8

About [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate (PubChem CID 4565386) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
PubChem CID4565386
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C27H34N2O4/c1-4-19(2)20-14-16-21(17-15-20)28-25(30)18-33-27(32)24-13-9-8-12-23(24)26(31)29(3)22-10-6-5-7-11-22/h8-9,12-17,19,22H,4-7,10-11,18H2,1-3H3,(H,28,30)
InChIKeyFMEMVDYGYDVGPN-UHFFFAOYSA-N
XLogP5.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate with MolForge

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Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 11923707
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-cyclopentylacetate
CID 2343770
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 3397154
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2407772
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834192
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224219
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544060

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate (CID 4565386) is [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate is CCC(C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)cc1.
What is the InChIKey of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The InChIKey is FMEMVDYGYDVGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-19(2)20-14-16-21(17-15-20)28-25(30)18-33-27(32)24-13-9-8-12-23(24)26(31)29(3)22-10-6-5-7-11-22/h8-9,12-17,19,22H,4-7,10-11,18H2,1-3H3,(H,28,30).
What are the key properties of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate has a molecular weight of 450.58 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 4565386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).