[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate

C19H28N2O3 — CID 2613877

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C19H28N2O3/c1-2-3-13-20-17-12-8-7-11-16(17)19(23)24-14-18(22)21-15-9-5-4-6-10-15/h7-8,11-12,15,20H,2-6,9-10,13-14H2,1H3,(H,21,22)
InChIKeySHCVARLDDOHYQT-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.50
Rot. Bonds8

About [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate

[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate (PubChem CID 2613877) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate
PubChem CID2613877
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C19H28N2O3/c1-2-3-13-20-17-12-8-7-11-16(17)19(23)24-14-18(22)21-15-9-5-4-6-10-15/h7-8,11-12,15,20H,2-6,9-10,13-14H2,1H3,(H,21,22)
InChIKeySHCVARLDDOHYQT-UHFFFAOYSA-N
XLogP3.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 2613832
[2-(cyclopentylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671223
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 43032765
[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
[2-(cyclohexylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613807
[2-(cycloheptylamino)-2-oxoethyl] 2-chlorobenzoate
CID 4804286
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613842
N-cyclooctyl-2-(propylamino)benzamide
CID 63500402
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 42898704
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(4-chlorophenyl)ethylamino]benzoate
CID 24531214
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate
CID 2613872
[2-(cyclooctylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578328

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate (CID 2613877) is [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate?
The InChIKey is SHCVARLDDOHYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-3-13-20-17-12-8-7-11-16(17)19(23)24-14-18(22)21-15-9-5-4-6-10-15/h7-8,11-12,15,20H,2-6,9-10,13-14H2,1H3,(H,21,22).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate has a molecular weight of 332.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate is sourced from PubChem (CID 2613877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).