1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea

C15H21N3O — CID 81287127

IUPAC1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C#CCN)cc1CC
InChIInChI=1S/C15H21N3O/c1-3-10-17-15(19)18-14-8-7-12(6-5-9-16)11-13(14)4-2/h7-8,11H,3-4,9-10,16H2,1-2H3,(H2,17,18,19)
InChIKeyAOOHTJYFRGCVBE-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.09
Rot. Bonds4

About 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea

1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea (PubChem CID 81287127) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea
PubChem CID81287127
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C#CCN)cc1CC
InChIInChI=1S/C15H21N3O/c1-3-10-17-15(19)18-14-8-7-12(6-5-9-16)11-13(14)4-2/h7-8,11H,3-4,9-10,16H2,1-2H3,(H2,17,18,19)
InChIKeyAOOHTJYFRGCVBE-UHFFFAOYSA-N
XLogP2.09
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropanamide
CID 81292122
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylbutanamide
CID 81292346
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]pentanamide
CID 81292452
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methoxypropanamide
CID 81292865
1-(2,4-diethylphenyl)-3-propylurea
CID 23348909
1-(4-bromo-2-ethylphenyl)-3-propylurea
CID 6467713
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]furan-3-carboxamide
CID 81292862
1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propylurea
CID 54923015
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide
CID 107964055
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-chlorofuran-3-carboxamide
CID 106688777
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide
CID 81288310

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea?
The IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea (CID 81287127) is 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea.
What is the SMILES notation for 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea?
The canonical SMILES for 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea is CCCNC(=O)Nc1ccc(C#CCN)cc1CC.
What is the InChIKey of 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea?
The InChIKey is AOOHTJYFRGCVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-10-17-15(19)18-14-8-7-12(6-5-9-16)11-13(14)4-2/h7-8,11H,3-4,9-10,16H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea?
1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea has a molecular weight of 259.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea is sourced from PubChem (CID 81287127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).