1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea

C28H32ClN3O — CID 42702435

IUPAC1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N(Cc2ccccc2Cl)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32ClN3O/c1-2-22-12-14-25(15-13-22)30-28(33)32(21-24-10-6-7-11-27(24)29)26-16-18-31(19-17-26)20-23-8-4-3-5-9-23/h3-15,26H,2,16-21H2,1H3,(H,30,33)
InChIKeyAXQZMFDSUHEFHT-UHFFFAOYSA-N
MW462.04 g/mol
LogP6.60
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea

1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea (PubChem CID 42702435) has the molecular formula C28H32ClN3O and a molecular weight of 462.04 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
PubChem CID42702435
Molecular FormulaC28H32ClN3O
Molecular Weight462.04 g/mol
Exact Mass461.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N(Cc2ccccc2Cl)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32ClN3O/c1-2-22-12-14-25(15-13-22)30-28(33)32(21-24-10-6-7-11-27(24)29)26-16-18-31(19-17-26)20-23-8-4-3-5-9-23/h3-15,26H,2,16-21H2,1H3,(H,30,33)
InChIKeyAXQZMFDSUHEFHT-UHFFFAOYSA-N
XLogP6.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 151779518
1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 42696418
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
N-(1-benzylpiperidin-4-yl)-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 42696491
3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
CID 141100652
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 17369338
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 18883819
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 44534898
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea (CID 42702435) is 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)N(Cc2ccccc2Cl)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea?
The InChIKey is AXQZMFDSUHEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O/c1-2-22-12-14-25(15-13-22)30-28(33)32(21-24-10-6-7-11-27(24)29)26-16-18-31(19-17-26)20-23-8-4-3-5-9-23/h3-15,26H,2,16-21H2,1H3,(H,30,33).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea?
1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea has a molecular weight of 462.04 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 42702435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).