4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid

C14H17ClN2O3 — CID 122023166

IUPAC4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O3/c15-11-4-1-3-10(9-11)14(6-7-14)17-13(20)16-8-2-5-12(18)19/h1,3-4,9H,2,5-8H2,(H,18,19)(H2,16,17,20)
InChIKeyHHKZJXWVIYYYHK-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.49
Rot. Bonds6

About 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid

4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid (PubChem CID 122023166) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid
PubChem CID122023166
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O3/c15-11-4-1-3-10(9-11)14(6-7-14)17-13(20)16-8-2-5-12(18)19/h1,3-4,9H,2,5-8H2,(H,18,19)(H2,16,17,20)
InChIKeyHHKZJXWVIYYYHK-UHFFFAOYSA-N
XLogP2.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(3-fluorophenyl)cyclopropyl]carbamoylamino]butanoic acid
CID 122023173
1-[1-(3-chlorophenyl)cyclopropyl]-3-ethylurea
CID 110490719
4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]butanoic acid
CID 43355005
[1-(3-chlorophenyl)cyclopropyl]carbamic acid
CID 122529573
1-[1-(3-chlorophenyl)cyclopropyl]-3-(2-hydroxypropyl)urea
CID 110490727
5-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 62032503
1-pentyl-3-(1-phenylcyclopropyl)urea
CID 110490775
1-[1-(4-chlorophenyl)cyclopropyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 113215461
N-[3-[(1-phenylcyclopropyl)carbamoylamino]propyl]formamide
CID 110469237
N-[3-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]propyl]formamide
CID 110491003
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
2,5-dichloro-N-[1-(3-chlorophenyl)cyclopropyl]benzamide
CID 110440796

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid (CID 122023166) is 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid?
The InChIKey is HHKZJXWVIYYYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-11-4-1-3-10(9-11)14(6-7-14)17-13(20)16-8-2-5-12(18)19/h1,3-4,9H,2,5-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid?
4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122023166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).