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

C22H28ClN3O — CID 1259441

IUPAC1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCCc1cccc(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H28ClN3O/c1-2-17-4-3-5-19(14-17)16-26-12-10-18(11-13-26)15-24-22(27)25-21-8-6-20(23)7-9-21/h3-9,14,18H,2,10-13,15-16H2,1H3,(H2,24,25,27)
InChIKeyMKABATOCCJPXFR-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.94
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 1259441) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID1259441
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCCc1cccc(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H28ClN3O/c1-2-17-4-3-5-19(14-17)16-26-12-10-18(11-13-26)15-24-22(27)25-21-8-6-20(23)7-9-21/h3-9,14,18H,2,10-13,15-16H2,1H3,(H2,24,25,27)
InChIKeyMKABATOCCJPXFR-UHFFFAOYSA-N
XLogP4.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
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NAcM-OPT
CID 126711307
1-(3-Chloro-4-fluorophenyl)-3-(2-(3''-cyanobiphenyl-4-yl)-4-(dimethylamino)butyl)urea
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CID 46882949

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea (CID 1259441) is 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea is CCc1cccc(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is MKABATOCCJPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-2-17-4-3-5-19(14-17)16-26-12-10-18(11-13-26)15-24-22(27)25-21-8-6-20(23)7-9-21/h3-9,14,18H,2,10-13,15-16H2,1H3,(H2,24,25,27).
What are the key properties of 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 385.94 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[1-[(3-ethylphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 1259441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).