3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea

C25H35N3O — CID 10293998

IUPAC3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea
SMILESCc1ccc(CN(C(=O)NCc2ccccc2)C2CCN(CC(C)C)CC2)cc1
InChIInChI=1S/C25H35N3O/c1-20(2)18-27-15-13-24(14-16-27)28(19-23-11-9-21(3)10-12-23)25(29)26-17-22-7-5-4-6-8-22/h4-12,20,24H,13-19H2,1-3H3,(H,26,29)
InChIKeyKAVWAIIIKBEBCY-UHFFFAOYSA-N
MW393.58 g/mol
LogP4.83
Rot. Bonds7

About 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea

3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea (PubChem CID 10293998) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea
PubChem CID10293998
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea
SMILESCc1ccc(CN(C(=O)NCc2ccccc2)C2CCN(CC(C)C)CC2)cc1
InChIInChI=1S/C25H35N3O/c1-20(2)18-27-15-13-24(14-16-27)28(19-23-11-9-21(3)10-12-23)25(29)26-17-22-7-5-4-6-8-22/h4-12,20,24H,13-19H2,1-3H3,(H,26,29)
InChIKeyKAVWAIIIKBEBCY-UHFFFAOYSA-N
XLogP4.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
1-benzyl-1-cyclopropyl-3-ethylurea
CID 127578302
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
1-benzyl-3-[1-(2-methylpropyl)piperidin-4-yl]-1-propylurea
CID 87003316
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea
CID 69170012
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-cyclopropylurea
CID 42723915
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
1-benzyl-1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]urea
CID 108899087
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 44534898

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea?
The IUPAC name of 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea (CID 10293998) is 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea?
The canonical SMILES for 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea is Cc1ccc(CN(C(=O)NCc2ccccc2)C2CCN(CC(C)C)CC2)cc1.
What is the InChIKey of 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea?
The InChIKey is KAVWAIIIKBEBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-20(2)18-27-15-13-24(14-16-27)28(19-23-11-9-21(3)10-12-23)25(29)26-17-22-7-5-4-6-8-22/h4-12,20,24H,13-19H2,1-3H3,(H,26,29).
What are the key properties of 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea?
3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea has a molecular weight of 393.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea is sourced from PubChem (CID 10293998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).