1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea

C23H38N4O — CID 60550959

IUPAC1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCN(CCCCNC(=O)Nc2ccccc2N2CCCCCC2)CC1
InChIInChI=1S/C23H38N4O/c1-20-12-18-26(19-13-20)15-9-6-14-24-23(28)25-21-10-4-5-11-22(21)27-16-7-2-3-8-17-27/h4-5,10-11,20H,2-3,6-9,12-19H2,1H3,(H2,24,25,28)
InChIKeyZVQFQLIWHXUHGP-UHFFFAOYSA-N
MW386.58 g/mol
LogP4.70
Rot. Bonds7

About 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea

1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea (PubChem CID 60550959) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
PubChem CID60550959
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCN(CCCCNC(=O)Nc2ccccc2N2CCCCCC2)CC1
InChIInChI=1S/C23H38N4O/c1-20-12-18-26(19-13-20)15-9-6-14-24-23(28)25-21-10-4-5-11-22(21)27-16-7-2-3-8-17-27/h4-5,10-11,20H,2-3,6-9,12-19H2,1H3,(H2,24,25,28)
InChIKeyZVQFQLIWHXUHGP-UHFFFAOYSA-N
XLogP4.70
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea (CID 60550959) is 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea is CC1CCN(CCCCNC(=O)Nc2ccccc2N2CCCCCC2)CC1.
What is the InChIKey of 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The InChIKey is ZVQFQLIWHXUHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-20-12-18-26(19-13-20)15-9-6-14-24-23(28)25-21-10-4-5-11-22(21)27-16-7-2-3-8-17-27/h4-5,10-11,20H,2-3,6-9,12-19H2,1H3,(H2,24,25,28).
What are the key properties of 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea has a molecular weight of 386.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 60550959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).