1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea

C28H30ClN3O — CID 6071298

IUPAC1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N(C/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H30ClN3O/c29-25-14-7-15-26(21-25)30-28(33)32(18-8-13-23-9-3-1-4-10-23)27-16-19-31(20-17-27)22-24-11-5-2-6-12-24/h1-15,21,27H,16-20,22H2,(H,30,33)/b13-8+
InChIKeyFINHPUGAJBCCCS-MDWZMJQESA-N
MW460.02 g/mol
LogP6.55
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea

1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea (PubChem CID 6071298) has the molecular formula C28H30ClN3O and a molecular weight of 460.02 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea
PubChem CID6071298
Molecular FormulaC28H30ClN3O
Molecular Weight460.02 g/mol
Exact Mass459.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N(C/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H30ClN3O/c29-25-14-7-15-26(21-25)30-28(33)32(18-8-13-23-9-3-1-4-10-23)27-16-19-31(20-17-27)22-24-11-5-2-6-12-24/h1-15,21,27H,16-20,22H2,(H,30,33)/b13-8+
InChIKeyFINHPUGAJBCCCS-MDWZMJQESA-N
XLogP6.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxamide
CID 166626879
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
(3S)-1-benzyl-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 93490524
(3R)-1-benzyl-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 93490525
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
CID 22676695
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
N-(1-benzylpiperidin-4-yl)-3-[cyclohexyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 4271273
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038778
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea (CID 6071298) is 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea is O=C(Nc1cccc(Cl)c1)N(C/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea?
The InChIKey is FINHPUGAJBCCCS-MDWZMJQESA-N. The full InChI is InChI=1S/C28H30ClN3O/c29-25-14-7-15-26(21-25)30-28(33)32(18-8-13-23-9-3-1-4-10-23)27-16-19-31(20-17-27)22-24-11-5-2-6-12-24/h1-15,21,27H,16-20,22H2,(H,30,33)/b13-8+.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea?
1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea has a molecular weight of 460.02 g/mol, XLogP of 6.55, 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)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 6071298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).