1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea

C29H40ClN3O — CID 22676717

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1Cl
InChIInChI=1S/C29H40ClN3O/c30-28-15-8-7-12-26(28)23-33(29(34)31-27-13-5-2-6-14-27)19-9-18-32-20-16-25(17-21-32)22-24-10-3-1-4-11-24/h1,3-4,7-8,10-12,15,25,27H,2,5-6,9,13-14,16-23H2,(H,31,34)
InChIKeyZYDPREZYHJZPPA-UHFFFAOYSA-N
MW482.11 g/mol
LogP6.53
Rot. Bonds9

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea

1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea (PubChem CID 22676717) has the molecular formula C29H40ClN3O and a molecular weight of 482.11 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea
PubChem CID22676717
Molecular FormulaC29H40ClN3O
Molecular Weight482.11 g/mol
Exact Mass481.29
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1Cl
InChIInChI=1S/C29H40ClN3O/c30-28-15-8-7-12-26(28)23-33(29(34)31-27-13-5-2-6-14-27)19-9-18-32-20-16-25(17-21-32)22-24-10-3-1-4-11-24/h1,3-4,7-8,10-12,15,25,27H,2,5-6,9,13-14,16-23H2,(H,31,34)
InChIKeyZYDPREZYHJZPPA-UHFFFAOYSA-N
XLogP6.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.11
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676556
4-[[butyl-[(2-chlorophenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024885
N-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)cyclopentanecarboxamide
CID 42701433
(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
CID 23519800
N-[1-[3-[3-chloro-N-(cyclohexylcarbamoyl)-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
CID 143795661
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea
CID 3624305
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
3-cyclohexyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 3572608
N-benzyl-2-[cyclohexylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3455332
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea
CID 42698802
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylcarbamoylamino)ethyl]acetamide
CID 113054788

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea (CID 22676717) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea is O=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1Cl.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea?
The InChIKey is ZYDPREZYHJZPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O/c30-28-15-8-7-12-26(28)23-33(29(34)31-27-13-5-2-6-14-27)19-9-18-32-20-16-25(17-21-32)22-24-10-3-1-4-11-24/h1,3-4,7-8,10-12,15,25,27H,2,5-6,9,13-14,16-23H2,(H,31,34).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea?
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea has a molecular weight of 482.11 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea is sourced from PubChem (CID 22676717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).