3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea

C25H33N3O2 — CID 141100652

IUPAC3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
SMILESCCCCN(C(=O)Nc1ccc(C(C)=O)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O2/c1-3-4-16-28(25(30)26-23-12-10-22(11-13-23)20(2)29)24-14-17-27(18-15-24)19-21-8-6-5-7-9-21/h5-13,24H,3-4,14-19H2,1-2H3,(H,26,30)
InChIKeyZTAHPJMMJFWCCW-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.19
Rot. Bonds8

About 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea

3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea (PubChem CID 141100652) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
PubChem CID141100652
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
SMILESCCCCN(C(=O)Nc1ccc(C(C)=O)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O2/c1-3-4-16-28(25(30)26-23-12-10-22(11-13-23)20(2)29)24-14-17-27(18-15-24)19-21-8-6-5-7-9-21/h5-13,24H,3-4,14-19H2,1-2H3,(H,26,30)
InChIKeyZTAHPJMMJFWCCW-UHFFFAOYSA-N
XLogP5.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea
CID 141100697
4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 66814610
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
CID 42702435
1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100619
1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038204
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-benzyl-N,N-dibutylpiperidin-4-amine
CID 102272076
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea;dihydrochloride
CID 67037912
1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037861
1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038377
N-[4-[2-(1-benzylpiperidin-4-yl)acetyl]phenyl]acetamide
CID 19968938

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea?
The IUPAC name of 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea (CID 141100652) is 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea.
What is the SMILES notation for 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea?
The canonical SMILES for 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea is CCCCN(C(=O)Nc1ccc(C(C)=O)cc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea?
The InChIKey is ZTAHPJMMJFWCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-3-4-16-28(25(30)26-23-12-10-22(11-13-23)20(2)29)24-14-17-27(18-15-24)19-21-8-6-5-7-9-21/h5-13,24H,3-4,14-19H2,1-2H3,(H,26,30).
What are the key properties of 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea?
3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea has a molecular weight of 407.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea is sourced from PubChem (CID 141100652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).