1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea

C27H36ClN3O4 — CID 23587523

IUPAC1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)N[C@@H]2CCC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C27H36ClN3O4/c1-33-24-16-21(17-25(34-2)26(24)35-3)29-27(32)30-22-5-4-6-23(22)31-13-11-19(12-14-31)15-18-7-9-20(28)10-8-18/h7-10,16-17,19,22-23H,4-6,11-15H2,1-3H3,(H2,29,30,32)/t22-,23-/m1/s1
InChIKeyXPJRBNKCIXSAIR-DHIUTWEWSA-N
MW502.06 g/mol
LogP5.36
Rot. Bonds8

About 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 23587523) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID23587523
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Name1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)N[C@@H]2CCC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C27H36ClN3O4/c1-33-24-16-21(17-25(34-2)26(24)35-3)29-27(32)30-22-5-4-6-23(22)31-13-11-19(12-14-31)15-18-7-9-20(28)10-8-18/h7-10,16-17,19,22-23H,4-6,11-15H2,1-3H3,(H2,29,30,32)/t22-,23-/m1/s1
InChIKeyXPJRBNKCIXSAIR-DHIUTWEWSA-N
XLogP5.36
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 23587481
3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide
CID 23587681
1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride
CID 67551333
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,5-dichlorophenyl)urea
CID 23587527
(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid
CID 23587599
2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide
CID 23587588
tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate
CID 23587690
1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;3-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]-3-oxopropanoic acid
CID 161182949
1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 173206973
1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride
CID 158748096
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea
CID 23587533
1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide;dihydrochloride
CID 162212854

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 23587523) is 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)N[C@@H]2CCC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is XPJRBNKCIXSAIR-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-33-24-16-21(17-25(34-2)26(24)35-3)29-27(32)30-22-5-4-6-23(22)31-13-11-19(12-14-31)15-18-7-9-20(28)10-8-18/h7-10,16-17,19,22-23H,4-6,11-15H2,1-3H3,(H2,29,30,32)/t22-,23-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 502.06 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 23587523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).