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

C24H33N3O4 — CID 23609225

IUPAC1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C24H33N3O4/c1-17-7-5-6-8-19(17)16-27-11-9-18(10-12-27)15-25-24(28)26-20-13-21(29-2)23(31-4)22(14-20)30-3/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H2,25,26,28)
InChIKeyZOQZGQSWXPWHHR-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.05
Rot. Bonds8

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

1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 23609225) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID23609225
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C24H33N3O4/c1-17-7-5-6-8-19(17)16-27-11-9-18(10-12-27)15-25-24(28)26-20-13-21(29-2)23(31-4)22(14-20)30-3/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H2,25,26,28)
InChIKeyZOQZGQSWXPWHHR-UHFFFAOYSA-N
XLogP4.05
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 23609225) is 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is ZOQZGQSWXPWHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-17-7-5-6-8-19(17)16-27-11-9-18(10-12-27)15-25-24(28)26-20-13-21(29-2)23(31-4)22(14-20)30-3/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 427.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 23609225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).