butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate

C19H27N3O4 — CID 26507517

IUPACbutyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)NC(=O)NC2CCCC2)cc1
InChIInChI=1S/C19H27N3O4/c1-2-3-12-26-18(24)14-8-10-15(11-9-14)20-13-17(23)22-19(25)21-16-6-4-5-7-16/h8-11,16,20H,2-7,12-13H2,1H3,(H2,21,22,23,25)
InChIKeyLACIVIRNTULCOE-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.82
Rot. Bonds8

About butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate

butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate (PubChem CID 26507517) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate
PubChem CID26507517
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namebutyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)NC(=O)NC2CCCC2)cc1
InChIInChI=1S/C19H27N3O4/c1-2-3-12-26-18(24)14-8-10-15(11-9-14)20-13-17(23)22-19(25)21-16-6-4-5-7-16/h8-11,16,20H,2-7,12-13H2,1H3,(H2,21,22,23,25)
InChIKeyLACIVIRNTULCOE-UHFFFAOYSA-N
XLogP2.82
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(cyclohexylcarbamoylamino)benzoate
CID 5108905
butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 55365307
2-(4-chloroanilino)-N-(cyclopentylcarbamoyl)acetamide
CID 17413792
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-propoxybenzoate
CID 7211666
N-cyclohexyl-4-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820151
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
butyl 4-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 51252606
propyl 4-[2-[2-(cyclohexylcarbamoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927767
N-cyclopentyl-2-(4-ethoxyanilino)acetamide
CID 28569669
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796
N-(cyclopentylcarbamoyl)-2-(3,4-dichloroanilino)acetamide
CID 18096476

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate (CID 26507517) is butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate is CCCCOC(=O)c1ccc(NCC(=O)NC(=O)NC2CCCC2)cc1.
What is the InChIKey of butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is LACIVIRNTULCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-3-12-26-18(24)14-8-10-15(11-9-14)20-13-17(23)22-19(25)21-16-6-4-5-7-16/h8-11,16,20H,2-7,12-13H2,1H3,(H2,21,22,23,25).
What are the key properties of butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate?
butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 361.44 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 26507517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).