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

C26H36ClN3O5 — CID 10255622

IUPAC1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)N[C@@H](CN2CCC(Cc3ccc(Cl)cc3)CC2)C(C)O)cc(OC)c1OC
InChIInChI=1S/C26H36ClN3O5/c1-17(31)22(16-30-11-9-19(10-12-30)13-18-5-7-20(27)8-6-18)29-26(32)28-21-14-23(33-2)25(35-4)24(15-21)34-3/h5-8,14-15,17,19,22,31H,9-13,16H2,1-4H3,(H2,28,29,32)/t17?,22-/m0/s1
InChIKeyJYDVJNOBDUOZJC-UGNFMNBCSA-N
MW506.04 g/mol
LogP4.19
Rot. Bonds10

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

1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 10255622) has the molecular formula C26H36ClN3O5 and a molecular weight of 506.04 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID10255622
Molecular FormulaC26H36ClN3O5
Molecular Weight506.04 g/mol
Exact Mass505.23
IUPAC Name1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)N[C@@H](CN2CCC(Cc3ccc(Cl)cc3)CC2)C(C)O)cc(OC)c1OC
InChIInChI=1S/C26H36ClN3O5/c1-17(31)22(16-30-11-9-19(10-12-30)13-18-5-7-20(27)8-6-18)29-26(32)28-21-14-23(33-2)25(35-4)24(15-21)34-3/h5-8,14-15,17,19,22,31H,9-13,16H2,1-4H3,(H2,28,29,32)/t17?,22-/m0/s1
InChIKeyJYDVJNOBDUOZJC-UGNFMNBCSA-N
XLogP4.19
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.04
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea (CID 10255622) is 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)N[C@@H](CN2CCC(Cc3ccc(Cl)cc3)CC2)C(C)O)cc(OC)c1OC.
What is the InChIKey of 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is JYDVJNOBDUOZJC-UGNFMNBCSA-N. The full InChI is InChI=1S/C26H36ClN3O5/c1-17(31)22(16-30-11-9-19(10-12-30)13-18-5-7-20(27)8-6-18)29-26(32)28-21-14-23(33-2)25(35-4)24(15-21)34-3/h5-8,14-15,17,19,22,31H,9-13,16H2,1-4H3,(H2,28,29,32)/t17?,22-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 506.04 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 10255622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).