1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea

C23H29ClFN3O — CID 126711435

IUPAC1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H29ClFN3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-22(25)21(24)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)
InChIKeyGOBMOKARRFVQQW-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.78
Rot. Bonds7

About 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea

1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 126711435) has the molecular formula C23H29ClFN3O and a molecular weight of 417.96 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea
PubChem CID126711435
Molecular FormulaC23H29ClFN3O
Molecular Weight417.96 g/mol
Exact Mass417.20
IUPAC Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H29ClFN3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-22(25)21(24)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)
InChIKeyGOBMOKARRFVQQW-UHFFFAOYSA-N
XLogP5.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea (CID 126711435) is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea is CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is GOBMOKARRFVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-22(25)21(24)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29).
What are the key properties of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea?
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 417.96 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 126711435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).