[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate

C20H27NO4 — CID 46794502

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
SMILESCC(OC(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C20H27NO4/c1-15(20(24)21-14-16-8-4-2-5-9-16)25-19(23)13-12-18(22)17-10-6-3-7-11-17/h3,6-7,10-11,15-16H,2,4-5,8-9,12-14H2,1H3,(H,21,24)
InChIKeyOSGQQJOVWDSLBE-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.28
Rot. Bonds8

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate (PubChem CID 46794502) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
PubChem CID46794502
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
SMILESCC(OC(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C20H27NO4/c1-15(20(24)21-14-16-8-4-2-5-9-16)25-19(23)13-12-18(22)17-10-6-3-7-11-17/h3,6-7,10-11,15-16H,2,4-5,8-9,12-14H2,1H3,(H,21,24)
InChIKeyOSGQQJOVWDSLBE-UHFFFAOYSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7042925
2-(3-benzoylphenyl)-N-(cyclohexylmethyl)propanamide
CID 46211146
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306428
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854508
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4799567
N-[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 30785525
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477427
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764352
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750592
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400920
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521332

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate (CID 46794502) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate is CC(OC(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The InChIKey is OSGQQJOVWDSLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15(20(24)21-14-16-8-4-2-5-9-16)25-19(23)13-12-18(22)17-10-6-3-7-11-17/h3,6-7,10-11,15-16H,2,4-5,8-9,12-14H2,1H3,(H,21,24).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate has a molecular weight of 345.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 46794502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).