1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea

C17H27N3O2 — CID 111452861

IUPAC1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
SMILESCCC(CCO)NC(=O)Nc1ccc(N2CCCC2)cc1C
InChIInChI=1S/C17H27N3O2/c1-3-14(8-11-21)18-17(22)19-16-7-6-15(12-13(16)2)20-9-4-5-10-20/h6-7,12,14,21H,3-5,8-11H2,1-2H3,(H2,18,19,22)
InChIKeyOASLSOCCOFOYTD-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.88
Rot. Bonds6

About 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea

1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea (PubChem CID 111452861) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
PubChem CID111452861
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
SMILESCCC(CCO)NC(=O)Nc1ccc(N2CCCC2)cc1C
InChIInChI=1S/C17H27N3O2/c1-3-14(8-11-21)18-17(22)19-16-7-6-15(12-13(16)2)20-9-4-5-10-20/h6-7,12,14,21H,3-5,8-11H2,1-2H3,(H2,18,19,22)
InChIKeyOASLSOCCOFOYTD-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 78775437
1-(4-ethoxy-2-methylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111453148
1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-propoxyphenyl)urea
CID 111453173
1-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 111925893
1-ethyl-1-(2-hydroxyethyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 110890877
5-amino-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 82013453
(2R)-2-(carbamoylamino)-3-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)butanamide
CID 8007386
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
1-cyclopropyl-1-(2-hydroxyethyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 110890872
1-(1-ethylpyrazol-4-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 47051834
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(3R)-1-hydroxypentan-3-yl]urea
CID 95635526

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea (CID 111452861) is 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea is CCC(CCO)NC(=O)Nc1ccc(N2CCCC2)cc1C.
What is the InChIKey of 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is OASLSOCCOFOYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-14(8-11-21)18-17(22)19-16-7-6-15(12-13(16)2)20-9-4-5-10-20/h6-7,12,14,21H,3-5,8-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea?
1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 305.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 111452861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).