1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea

C23H30ClN3O2 — CID 20714080

IUPAC1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C)cc1C(O)CN1CCCC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H30ClN3O2/c1-16-5-10-21(26-23(29)25-2)20(12-16)22(28)15-27-11-3-4-18(14-27)13-17-6-8-19(24)9-7-17/h5-10,12,18,22,28H,3-4,11,13-15H2,1-2H3,(H2,25,26,29)
InChIKeyNJSTYDXARVYTID-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.39
Rot. Bonds6

About 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea

1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea (PubChem CID 20714080) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea
PubChem CID20714080
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C)cc1C(O)CN1CCCC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H30ClN3O2/c1-16-5-10-21(26-23(29)25-2)20(12-16)22(28)15-27-11-3-4-18(14-27)13-17-6-8-19(24)9-7-17/h5-10,12,18,22,28H,3-4,11,13-15H2,1-2H3,(H2,25,26,29)
InChIKeyNJSTYDXARVYTID-UHFFFAOYSA-N
XLogP4.39
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea
CID 20714101
1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea
CID 20714103
(1S)-1-(4-chlorophenyl)-2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
CID 58737422
2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]piperidin-3-yl]acetamide
CID 111565375
3-cyclohexyl-1-(2-fluoro-5-methylphenyl)propan-1-ol
CID 115794441
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
1-(2-methoxy-5-methylphenyl)-2-(3-propylpyrrolidin-1-yl)ethanol
CID 115667609
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide;hydrochloride
CID 120728146
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]-2-pyrrolidin-1-ylacetamide
CID 139966276
(3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol
CID 99850417
4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
CID 83982730
(3S)-1-[(2R)-2-(2,5-dichlorophenyl)-2-hydroxyethyl]piperidin-3-ol
CID 94379698

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea?
The IUPAC name of 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea (CID 20714080) is 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea.
What is the SMILES notation for 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea?
The canonical SMILES for 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea is CNC(=O)Nc1ccc(C)cc1C(O)CN1CCCC(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea?
The InChIKey is NJSTYDXARVYTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-16-5-10-21(26-23(29)25-2)20(12-16)22(28)15-27-11-3-4-18(14-27)13-17-6-8-19(24)9-7-17/h5-10,12,18,22,28H,3-4,11,13-15H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea?
1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea has a molecular weight of 415.97 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea is sourced from PubChem (CID 20714080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).