[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C21H29ClN2O4 — CID 42965668

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C21H29ClN2O4/c1-2-24(18-7-4-3-5-8-18)19(25)15-28-20(26)9-6-14-23-21(27)16-10-12-17(22)13-11-16/h10-13,18H,2-9,14-15H2,1H3,(H,23,27)
InChIKeyQWOXFMJUBNFYMV-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.57
Rot. Bonds9

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 42965668) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID42965668
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C21H29ClN2O4/c1-2-24(18-7-4-3-5-8-18)19(25)15-28-20(26)9-6-14-23-21(27)16-10-12-17(22)13-11-16/h10-13,18H,2-9,14-15H2,1H3,(H,23,27)
InChIKeyQWOXFMJUBNFYMV-UHFFFAOYSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42012351
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 46812642
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-(cyclopropylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827370
4-chloro-N-[4-(ethoxyamino)-4-oxobutyl]benzamide
CID 18169010
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312583
N-[4-[cyclopentyl(ethyl)amino]-4-oxobutyl]-2-ethoxybenzamide
CID 134060964
4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide
CID 18198372
N-[4-[benzyl(cyclopropyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 38252259
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 31145900
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 42965668) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is CCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is QWOXFMJUBNFYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4/c1-2-24(18-7-4-3-5-8-18)19(25)15-28-20(26)9-6-14-23-21(27)16-10-12-17(22)13-11-16/h10-13,18H,2-9,14-15H2,1H3,(H,23,27).
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 408.93 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 42965668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).