1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea

C17H27N3O2 — CID 111473354

IUPAC1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C17H27N3O2/c1-13(2)16(21)9-10-18-17(22)19-14-7-3-4-8-15(14)20-11-5-6-12-20/h3-4,7-8,13,16,21H,5-6,9-12H2,1-2H3,(H2,18,19,22)
InChIKeyUOTFLSWCEWQSPB-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.82
Rot. Bonds6

About 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea

1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea (PubChem CID 111473354) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea
PubChem CID111473354
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C17H27N3O2/c1-13(2)16(21)9-10-18-17(22)19-14-7-3-4-8-15(14)20-11-5-6-12-20/h3-4,7-8,13,16,21H,5-6,9-12H2,1-2H3,(H2,18,19,22)
InChIKeyUOTFLSWCEWQSPB-UHFFFAOYSA-N
XLogP2.82
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea (CID 111473354) is 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea is CC(C)C(O)CCNC(=O)Nc1ccccc1N1CCCC1.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea?
The InChIKey is UOTFLSWCEWQSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(2)16(21)9-10-18-17(22)19-14-7-3-4-8-15(14)20-11-5-6-12-20/h3-4,7-8,13,16,21H,5-6,9-12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea?
1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea has a molecular weight of 305.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 111473354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).