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

C28H30N4O2 — CID 10983308

IUPAC1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2cc(CO)ccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H30N4O2/c29-18-23-7-4-8-26(16-23)30-28(34)31-27-17-24(20-33)9-10-25(27)19-32-13-11-22(12-14-32)15-21-5-2-1-3-6-21/h1-10,16-17,22,33H,11-15,19-20H2,(H2,30,31,34)
InChIKeyTZEFEFXQXXQTHI-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.15
Rot. Bonds7

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

1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea (PubChem CID 10983308) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea
PubChem CID10983308
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2cc(CO)ccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H30N4O2/c29-18-23-7-4-8-26(16-23)30-28(34)31-27-17-24(20-33)9-10-25(27)19-32-13-11-22(12-14-32)15-21-5-2-1-3-6-21/h1-10,16-17,22,33H,11-15,19-20H2,(H2,30,31,34)
InChIKeyTZEFEFXQXXQTHI-UHFFFAOYSA-N
XLogP5.15
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Cyano-phenyl)-3-{2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-4-hydroxymethyl-phenyl}-urea
CID 10928826
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-hydroxymethyl-phenyl}-3-phenyl-urea
CID 11004826
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-4-hydroxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11048458
1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]-phenyl}-3-(2,5-difluoro-phenyl)-urea
CID 11134412
1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]-phenyl}-3-phenyl-urea
CID 11732727
1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]-phenyl}-3-(3-cyano-phenyl)-urea
CID 11733139
1-(3,3-Diphenylpropyl)-3-(3-hydroxymethylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 16737126
1-(2-{2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-1-hydroxy-ethyl}-phenyl)-3-phenyl-urea
CID 10863252
1-(3-Cyano-phenyl)-3-(2-{2-[4-(4-fluoro-benzyl)-piperidin-1-yl]-1-hydroxy-ethyl}-phenyl)-urea
CID 11059789
1-[2-[(4-Benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide
CID 11103844
1-[[2-[4-Benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 155556993
1-[3-[2-(4-Benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea
CID 11102050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea (CID 10983308) is 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(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-cyanophenyl)urea?
The InChIKey is TZEFEFXQXXQTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c29-18-23-7-4-8-26(16-23)30-28(34)31-27-17-24(20-33)9-10-25(27)19-32-13-11-22(12-14-32)15-21-5-2-1-3-6-21/h1-10,16-17,22,33H,11-15,19-20H2,(H2,30,31,34).
What are the key properties of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea?
1-[2-[(4-benzylpiperidin-1-yl)methyl]-5-(hydroxymethyl)phenyl]-3-(3-cyanophenyl)urea has a molecular weight of 454.57 g/mol, XLogP of 5.15, 7 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-cyanophenyl)urea is sourced from PubChem (CID 10983308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).