3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea

C19H31N3O2 — CID 111453660

IUPAC3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)Nc1cccc(N2CCCCCC2)c1
InChIInChI=1S/C19H31N3O2/c1-2-3-11-22(14-15-23)19(24)20-17-9-8-10-18(16-17)21-12-6-4-5-7-13-21/h8-10,16,23H,2-7,11-15H2,1H3,(H,20,24)
InChIKeyPROXIQYQKAKBDB-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.69
Rot. Bonds7

About 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea

3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea (PubChem CID 111453660) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea
PubChem CID111453660
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)Nc1cccc(N2CCCCCC2)c1
InChIInChI=1S/C19H31N3O2/c1-2-3-11-22(14-15-23)19(24)20-17-9-8-10-18(16-17)21-12-6-4-5-7-13-21/h8-10,16,23H,2-7,11-15H2,1H3,(H,20,24)
InChIKeyPROXIQYQKAKBDB-UHFFFAOYSA-N
XLogP3.69
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
CID 110896952
3-(3-acetylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119299
3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 122078062
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-(2-hydroxyethyl)-3-(3-methylphenyl)-1-propylurea
CID 60736581
1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 97222637
methyl N-(3-piperidin-1-ylphenyl)carbamate
CID 110362130
3-(3-bromophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 52910304
2-hydroxyethyl N-(3-pyrrolidin-1-ylphenyl)carbamate
CID 79345921
2-amino-N-[3-(azepan-1-yl)phenyl]acetamide
CID 119892163
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
2-chloro-N-(3-piperidin-1-ylphenyl)acetamide
CID 43822445

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea (CID 111453660) is 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)Nc1cccc(N2CCCCCC2)c1.
What is the InChIKey of 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea?
The InChIKey is PROXIQYQKAKBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-2-3-11-22(14-15-23)19(24)20-17-9-8-10-18(16-17)21-12-6-4-5-7-13-21/h8-10,16,23H,2-7,11-15H2,1H3,(H,20,24).
What are the key properties of 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea?
3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea has a molecular weight of 333.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111453660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).