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

C22H28ClN3O — CID 23609169

IUPAC1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H28ClN3O/c1-2-17-5-9-21(10-6-17)25-22(27)24-15-18-11-13-26(14-12-18)16-19-3-7-20(23)8-4-19/h3-10,18H,2,11-16H2,1H3,(H2,24,25,27)
InChIKeyLMEPGMGQEMSAPY-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.94
Rot. Bonds6

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

1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea (PubChem CID 23609169) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
PubChem CID23609169
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H28ClN3O/c1-2-17-5-9-21(10-6-17)25-22(27)24-15-18-11-13-26(14-12-18)16-19-3-7-20(23)8-4-19/h3-10,18H,2,11-16H2,1H3,(H2,24,25,27)
InChIKeyLMEPGMGQEMSAPY-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

1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
CID 92717407
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-hydroxybenzamide
CID 58933474
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 3006343
(2S)-2-amino-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-hydroxypropanamide
CID 69214587
2-amino-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methoxypropanamide
CID 69216235
2-[4-(ethylaminomethyl)piperidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 119927919
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
1-(4-fluorophenyl)-3-[[(3R)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94197353
1-[[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-chlorophenyl)urea
CID 1259121

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea (CID 23609169) is 1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea?
The InChIKey is LMEPGMGQEMSAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-2-17-5-9-21(10-6-17)25-22(27)24-15-18-11-13-26(14-12-18)16-19-3-7-20(23)8-4-19/h3-10,18H,2,11-16H2,1H3,(H2,24,25,27).
What are the key properties of 1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea?
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)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-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 23609169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).