ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate

C19H28N2O3 — CID 112806288

IUPACethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C19H28N2O3/c1-2-24-17(22)11-8-14-20-18(23)21-15-19(12-6-7-13-19)16-9-4-3-5-10-16/h3-5,9-10H,2,6-8,11-15H2,1H3,(H2,20,21,23)
InChIKeyXHGAYKFHHFHVPR-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.14
Rot. Bonds8

About ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate

ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate (PubChem CID 112806288) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate
PubChem CID112806288
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C19H28N2O3/c1-2-24-17(22)11-8-14-20-18(23)21-15-19(12-6-7-13-19)16-9-4-3-5-10-16/h3-5,9-10H,2,6-8,11-15H2,1H3,(H2,20,21,23)
InChIKeyXHGAYKFHHFHVPR-UHFFFAOYSA-N
XLogP3.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate
CID 110474208
1-[(1-phenylcyclobutyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 86925087
ethyl 2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetate
CID 110471120
4-[[1-(4-methoxyphenyl)cyclobutyl]methylcarbamoylamino]butanoic acid
CID 122009757
ethyl 4-[(1-phenylcyclohexyl)methylcarbamoylamino]benzoate
CID 14977501
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
1-amino-N-[(1-phenylcyclobutyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119276343
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
3-methoxy-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 110480493
1-methoxy-3-[(1-phenylcyclopropyl)methyl]urea
CID 47159768
N-[3-[(1-phenylcyclopropyl)methylcarbamoylamino]propyl]cyclobutanecarboxamide
CID 71863002

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate?
The IUPAC name of ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate (CID 112806288) is ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate.
What is the SMILES notation for ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate?
The canonical SMILES for ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate is CCOC(=O)CCCNC(=O)NCC1(c2ccccc2)CCCC1.
What is the InChIKey of ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate?
The InChIKey is XHGAYKFHHFHVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-24-17(22)11-8-14-20-18(23)21-15-19(12-6-7-13-19)16-9-4-3-5-10-16/h3-5,9-10H,2,6-8,11-15H2,1H3,(H2,20,21,23).
What are the key properties of ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate?
ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate has a molecular weight of 332.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate is sourced from PubChem (CID 112806288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).