1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea

C17H27N3O — CID 52594776

IUPAC1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
SMILESCCCCCCNC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C17H27N3O/c1-2-3-4-7-12-18-17(21)19-15-10-5-6-11-16(15)20-13-8-9-14-20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H2,18,19,21)
InChIKeyZVGIOCVYIVVLJC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.99
Rot. Bonds7

About 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea

1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea (PubChem CID 52594776) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
PubChem CID52594776
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
SMILESCCCCCCNC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C17H27N3O/c1-2-3-4-7-12-18-17(21)19-15-10-5-6-11-16(15)20-13-8-9-14-20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H2,18,19,21)
InChIKeyZVGIOCVYIVVLJC-UHFFFAOYSA-N
XLogP3.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47107994
1-[2-(azepan-1-yl)phenyl]-3-propylurea
CID 47201899
1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 60550959
1-(2-aminophenyl)-3-nonylurea
CID 177454724
1-(2-morpholin-4-ylphenyl)-3-propylurea
CID 110755134
1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111473354
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
1-[2-(2-methoxyphenyl)ethyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47032789
3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122075300
2-methyl-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 78792531
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
1-(2,5-dipyrrolidin-1-ylphenyl)-3-propylurea
CID 110400361

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea (CID 52594776) is 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea is CCCCCCNC(=O)Nc1ccccc1N1CCCC1.
What is the InChIKey of 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea?
The InChIKey is ZVGIOCVYIVVLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-3-4-7-12-18-17(21)19-15-10-5-6-11-16(15)20-13-8-9-14-20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H2,18,19,21).
What are the key properties of 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea?
1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea has a molecular weight of 289.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 52594776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).