1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea

C29H33ClFN3O — CID 23108446

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1ccccc1Cl)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33ClFN3O/c1-2-32-29(35)34(21-25-8-4-6-10-28(25)30)20-24-7-3-5-9-27(24)23-15-17-33(18-16-23)19-22-11-13-26(31)14-12-22/h3-14,23H,2,15-21H2,1H3,(H,32,35)
InChIKeyYLSWNJLDMTURAH-UHFFFAOYSA-N
MW494.05 g/mol
LogP6.59
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea

1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea (PubChem CID 23108446) has the molecular formula C29H33ClFN3O and a molecular weight of 494.05 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea
PubChem CID23108446
Molecular FormulaC29H33ClFN3O
Molecular Weight494.05 g/mol
Exact Mass493.23
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1ccccc1Cl)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33ClFN3O/c1-2-32-29(35)34(21-25-8-4-6-10-28(25)30)20-24-7-3-5-9-27(24)23-15-17-33(18-16-23)19-22-11-13-26(31)14-12-22/h3-14,23H,2,15-21H2,1H3,(H,32,35)
InChIKeyYLSWNJLDMTURAH-UHFFFAOYSA-N
XLogP6.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.05
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea with MolForge

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Related Compounds

Cumyluron
CID 11709249
N-(2,4-dichlorobenzyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42647178
4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide
CID 46931619
3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025779
N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11620221
N-Cyclohexyl-4-[(2,4-dichlorophenyl)(phenyl)methyl]-piperazine-1-carboxamide
CID 44177149
N-cyclohexyl-4-((2,5-dichlorophenyl)(phenyl)methyl)piperazine-1-carboxamide
CID 44177475
N-cyclohexyl-4-[(2,6-dichlorophenyl)(phenyl)methyl]piperazine-1-carboxamide
CID 44177477
4-[(2-chloro-4-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177478
4-[(2-fluoro-4-chlorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 45277748
3-(1-(2-Chlorobenzyl)-piperidin-4-yl)-5,5-diphenyl-imidazolidin-2-one
CID 16125566

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea (CID 23108446) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea is CCNC(=O)N(Cc1ccccc1Cl)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea?
The InChIKey is YLSWNJLDMTURAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O/c1-2-32-29(35)34(21-25-8-4-6-10-28(25)30)20-24-7-3-5-9-27(24)23-15-17-33(18-16-23)19-22-11-13-26(31)14-12-22/h3-14,23H,2,15-21H2,1H3,(H,32,35).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea has a molecular weight of 494.05 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 23108446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).