1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea

C28H30N4O2 — CID 11733139

IUPAC1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H30N4O2/c29-19-23-9-6-10-24(18-23)30-28(34)31-26-12-5-4-11-25(26)27(33)20-32-15-13-22(14-16-32)17-21-7-2-1-3-8-21/h1-12,18,22,27,33H,13-17,20H2,(H2,30,31,34)
InChIKeyOWMOPGNTGWYVRD-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.19
Rot. Bonds7

About 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea

1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea (PubChem CID 11733139) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea
PubChem CID11733139
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H30N4O2/c29-19-23-9-6-10-24(18-23)30-28(34)31-26-12-5-4-11-25(26)27(33)20-32-15-13-22(14-16-32)17-21-7-2-1-3-8-21/h1-12,18,22,27,33H,13-17,20H2,(H2,30,31,34)
InChIKeyOWMOPGNTGWYVRD-UHFFFAOYSA-N
XLogP5.19
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 ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea (CID 11733139) is 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea?
The InChIKey is OWMOPGNTGWYVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c29-19-23-9-6-10-24(18-23)30-28(34)31-26-12-5-4-11-25(26)27(33)20-32-15-13-22(14-16-32)17-21-7-2-1-3-8-21/h1-12,18,22,27,33H,13-17,20H2,(H2,30,31,34).
What are the key properties of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea?
1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea has a molecular weight of 454.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 11733139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).