1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea

C33H35N3O2 — CID 42703394

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
SMILESCc1ccccc1NC(=O)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H35N3O2/c1-26-11-8-9-18-32(26)34-33(37)36(29-19-21-35(22-20-29)24-27-12-4-2-5-13-27)25-28-14-10-17-31(23-28)38-30-15-6-3-7-16-30/h2-18,23,29H,19-22,24-25H2,1H3,(H,34,37)
InChIKeyOTMWBSJEMBXVQI-UHFFFAOYSA-N
MW505.66 g/mol
LogP7.49
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea

1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea (PubChem CID 42703394) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
PubChem CID42703394
Molecular FormulaC33H35N3O2
Molecular Weight505.66 g/mol
Exact Mass505.27
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
SMILESCc1ccccc1NC(=O)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H35N3O2/c1-26-11-8-9-18-32(26)34-33(37)36(29-19-21-35(22-20-29)24-27-12-4-2-5-13-27)25-28-14-10-17-31(23-28)38-30-15-6-3-7-16-30/h2-18,23,29H,19-22,24-25H2,1H3,(H,34,37)
InChIKeyOTMWBSJEMBXVQI-UHFFFAOYSA-N
XLogP7.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
CID 20908077
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100657
3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697904
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964
[3-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-(2-methylphenyl)carbamate;hydrochloride
CID 50907676
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
2-[ethyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043217
1-(1-benzylpiperidin-4-yl)-3-(2-fluorophenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 20908160
3-(2,5-difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea
CID 20908214
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037919

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea (CID 42703394) is 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea is Cc1ccccc1NC(=O)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea?
The InChIKey is OTMWBSJEMBXVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-26-11-8-9-18-32(26)34-33(37)36(29-19-21-35(22-20-29)24-27-12-4-2-5-13-27)25-28-14-10-17-31(23-28)38-30-15-6-3-7-16-30/h2-18,23,29H,19-22,24-25H2,1H3,(H,34,37).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea?
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea has a molecular weight of 505.66 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea is sourced from PubChem (CID 42703394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).