1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea

C25H35N3O — CID 126711576

IUPAC1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(CC)c2)CC1
InChIInChI=1S/C25H35N3O/c1-3-5-16-27-17-14-24(15-18-27)28(20-22-10-7-6-8-11-22)25(29)26-23-13-9-12-21(4-2)19-23/h6-13,19,24H,3-5,14-18,20H2,1-2H3,(H,26,29)
InChIKeyYBBIQZFBFJUVME-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.55
Rot. Bonds8

About 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea

1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea (PubChem CID 126711576) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
PubChem CID126711576
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(CC)c2)CC1
InChIInChI=1S/C25H35N3O/c1-3-5-16-27-17-14-24(15-18-27)28(20-22-10-7-6-8-11-22)25(29)26-23-13-9-12-21(4-2)19-23/h6-13,19,24H,3-5,14-18,20H2,1-2H3,(H,26,29)
InChIKeyYBBIQZFBFJUVME-UHFFFAOYSA-N
XLogP5.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.55
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-ethylphenyl)urea?
The IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea (CID 126711576) is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea is CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(CC)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea?
The InChIKey is YBBIQZFBFJUVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-3-5-16-27-17-14-24(15-18-27)28(20-22-10-7-6-8-11-22)25(29)26-23-13-9-12-21(4-2)19-23/h6-13,19,24H,3-5,14-18,20H2,1-2H3,(H,26,29).
What are the key properties of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea?
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea has a molecular weight of 393.58 g/mol, XLogP of 5.55, 8 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-ethylphenyl)urea is sourced from PubChem (CID 126711576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).