1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea

C19H30ClN3O — CID 55767047

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
SMILESCC1CC(C)CN(CCCCNC(=O)NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H30ClN3O/c1-15-11-16(2)14-23(13-15)10-4-3-9-21-19(24)22-12-17-5-7-18(20)8-6-17/h5-8,15-16H,3-4,9-14H2,1-2H3,(H2,21,22,24)
InChIKeyUNRBHUMCKBTVBJ-UHFFFAOYSA-N
MW351.92 g/mol
LogP3.90
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea (PubChem CID 55767047) has the molecular formula C19H30ClN3O and a molecular weight of 351.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
PubChem CID55767047
Molecular FormulaC19H30ClN3O
Molecular Weight351.92 g/mol
Exact Mass351.21
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
SMILESCC1CC(C)CN(CCCCNC(=O)NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H30ClN3O/c1-15-11-16(2)14-23(13-15)10-4-3-9-21-19(24)22-12-17-5-7-18(20)8-6-17/h5-8,15-16H,3-4,9-14H2,1-2H3,(H2,21,22,24)
InChIKeyUNRBHUMCKBTVBJ-UHFFFAOYSA-N
XLogP3.90
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea (CID 55767047) is 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea is CC1CC(C)CN(CCCCNC(=O)NCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea?
The InChIKey is UNRBHUMCKBTVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O/c1-15-11-16(2)14-23(13-15)10-4-3-9-21-19(24)22-12-17-5-7-18(20)8-6-17/h5-8,15-16H,3-4,9-14H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea has a molecular weight of 351.92 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 55767047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).