1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea

C28H33N3O3 — CID 10874195

IUPAC1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc(CO)ccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H33N3O3/c1-34-26-9-5-8-25(18-26)29-28(33)30-27-17-23(20-32)10-11-24(27)19-31-14-12-22(13-15-31)16-21-6-3-2-4-7-21/h2-11,17-18,22,32H,12-16,19-20H2,1H3,(H2,29,30,33)
InChIKeyHYQURJMMWKKORU-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.29
Rot. Bonds8

About 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea

1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 10874195) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea
PubChem CID10874195
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc(CO)ccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H33N3O3/c1-34-26-9-5-8-25(18-26)29-28(33)30-27-17-23(20-32)10-11-24(27)19-31-14-12-22(13-15-31)16-21-6-3-2-4-7-21/h2-11,17-18,22,32H,12-16,19-20H2,1H3,(H2,29,30,33)
InChIKeyHYQURJMMWKKORU-UHFFFAOYSA-N
XLogP5.29
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

3-(M-Anisyl)-1,1-dibenzylurea
CID 3411091
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-cyclohexyl]-3-(3-methoxy-phenyl)-urea
CID 9845853
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-methoxy-phenyl)-urea
CID 9868532
3-(4-Benzyl-piperidin-1-ylmethyl)-piperidine-1-carboxylic acid (3-methoxy-phenyl)-amide
CID 9888454
1-[3-(3-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951882
1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951883
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-4-hydroxymethyl-phenyl}-3-(3-methoxy-phenyl)-urea
CID 10906911
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(4-methoxy-phenyl)-urea
CID 10993686
4-(4-Benzyl-piperidin-1-ylmethyl)-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 11005432
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(3-methoxy-phenyl)-urea
CID 11026367
1-{2-[2-(4-Benzyl-piperidin-1-yl)-ethyl]-phenyl}-3-(3-methoxy-phenyl)-urea
CID 11026634
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 11247999

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea (CID 10874195) is 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2cc(CO)ccc2CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is HYQURJMMWKKORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-34-26-9-5-8-25(18-26)29-28(33)30-27-17-23(20-32)10-11-24(27)19-31-14-12-22(13-15-31)16-21-6-3-2-4-7-21/h2-11,17-18,22,32H,12-16,19-20H2,1H3,(H2,29,30,33).
What are the key properties of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea?
1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 459.59 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 10874195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).