1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea

C16H25N3O — CID 52738068

IUPAC1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)CCNC(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C16H25N3O/c1-13(2)8-9-17-16(20)18-14-6-5-7-15(12-14)19-10-3-4-11-19/h5-7,12-13H,3-4,8-11H2,1-2H3,(H2,17,18,20)
InChIKeyPADJZARGQAWMJO-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.45
Rot. Bonds5

About 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea

1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 52738068) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
PubChem CID52738068
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)CCNC(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C16H25N3O/c1-13(2)8-9-17-16(20)18-14-6-5-7-15(12-14)19-10-3-4-11-19/h5-7,12-13H,3-4,8-11H2,1-2H3,(H2,17,18,20)
InChIKeyPADJZARGQAWMJO-UHFFFAOYSA-N
XLogP3.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxybutyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443368
N-(3-methylbutyl)-3-pyrrolidin-1-ylaniline
CID 54864439
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 95150446
(2S)-2-amino-4-methyl-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]pentanamide
CID 119872849
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
3-acetamido-N-(3-piperidin-1-ylphenyl)propanamide
CID 110426221
4-amino-2-methyl-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 80542782
4-amino-N-[3-(azepan-1-yl)phenyl]pentanamide
CID 120565751
4-(propan-2-ylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 60928577
1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056231

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea (CID 52738068) is 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea is CC(C)CCNC(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is PADJZARGQAWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(2)8-9-17-16(20)18-14-6-5-7-15(12-14)19-10-3-4-11-19/h5-7,12-13H,3-4,8-11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea?
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 275.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 52738068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).