1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea

C25H35N3O — CID 42695642

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H35N3O/c1-18(2)22-11-8-12-23(19(3)4)24(22)27-25(29)26-21-13-15-28(16-14-21)17-20-9-6-5-7-10-20/h5-12,18-19,21H,13-17H2,1-4H3,(H2,26,27,29)
InChIKeyCEMSRSNYEGPJLB-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.72
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea

1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 42695642) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID42695642
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H35N3O/c1-18(2)22-11-8-12-23(19(3)4)24(22)27-25(29)26-21-13-15-28(16-14-21)17-20-9-6-5-7-10-20/h5-12,18-19,21H,13-17H2,1-4H3,(H2,26,27,29)
InChIKeyCEMSRSNYEGPJLB-UHFFFAOYSA-N
XLogP5.72
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
1-(1-benzylpyrrolidin-3-yl)-3-(2,6-dimethylphenyl)urea
CID 23852464
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258
1-(1-benzylpiperidin-4-yl)-3-(2-methylpyrazol-3-yl)urea
CID 108813846
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide
CID 42753016
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
1-(1-benzylpiperidin-4-yl)-3-(1-methylcyclobutyl)urea
CID 136517668
2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
CID 5192686

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 42695642) is 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is CEMSRSNYEGPJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-18(2)22-11-8-12-23(19(3)4)24(22)27-25(29)26-21-13-15-28(16-14-21)17-20-9-6-5-7-10-20/h5-12,18-19,21H,13-17H2,1-4H3,(H2,26,27,29).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 393.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 42695642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).