2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid

C12H15N3O3 — CID 110490899

IUPAC2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid
SMILESNc1ccc(C2(NC(=O)NCC(=O)O)CC2)cc1
InChIInChI=1S/C12H15N3O3/c13-9-3-1-8(2-4-9)12(5-6-12)15-11(18)14-7-10(16)17/h1-4H,5-7,13H2,(H,16,17)(H2,14,15,18)
InChIKeyOGTLDKPCRUVOKQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.64
Rot. Bonds4

About 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid

2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid (PubChem CID 110490899) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid
PubChem CID110490899
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid
SMILESNc1ccc(C2(NC(=O)NCC(=O)O)CC2)cc1
InChIInChI=1S/C12H15N3O3/c13-9-3-1-8(2-4-9)12(5-6-12)15-11(18)14-7-10(16)17/h1-4H,5-7,13H2,(H,16,17)(H2,14,15,18)
InChIKeyOGTLDKPCRUVOKQ-UHFFFAOYSA-N
XLogP0.64
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]propanoate
CID 110490928
1-[1-(4-aminophenyl)cyclopropyl]-3-(oxolan-2-ylmethyl)urea
CID 110490951
1-[1-(4-aminophenyl)cyclopentyl]-3-propan-2-ylurea
CID 110490871
1-[1-(4-chlorophenyl)cyclopropyl]-3-(3-methylbutyl)urea
CID 113215454
3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide
CID 110490897
1-pentyl-3-(1-phenylcyclopropyl)urea
CID 110490775
1-(2,2-dimethoxyethyl)-3-(1-phenylcyclopropyl)urea
CID 110490769
1-[1-(4-chlorophenyl)cyclopropyl]-3-[2-(dimethylamino)ethyl]urea
CID 113215393
N-[3-[(1-phenylcyclopropyl)carbamoylamino]propyl]formamide
CID 110469237
N,N'-bis(1-phenylcyclopropyl)propanediamide
CID 166301287
2-[1-(4-aminophenyl)cyclopentyl]acetic acid
CID 21077926
2-[1-(4-aminophenyl)cyclobutyl]acetic acid
CID 21077925

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid?
The IUPAC name of 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid (CID 110490899) is 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid is Nc1ccc(C2(NC(=O)NCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid?
The InChIKey is OGTLDKPCRUVOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-9-3-1-8(2-4-9)12(5-6-12)15-11(18)14-7-10(16)17/h1-4H,5-7,13H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid?
2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid is sourced from PubChem (CID 110490899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).