1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea

C29H36N4O2 — CID 126711747

IUPAC1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Oc3ccncc3)c2)CC1
InChIInChI=1S/C29H36N4O2/c1-3-8-23(2)32-19-15-26(16-20-32)33(22-24-9-5-4-6-10-24)29(34)31-25-11-7-12-28(21-25)35-27-13-17-30-18-14-27/h4-7,9-14,17-18,21,23,26H,3,8,15-16,19-20,22H2,1-2H3,(H,31,34)
InChIKeyKOPIYXWKKBLANJ-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.56
Rot. Bonds9

About 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea (PubChem CID 126711747) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
PubChem CID126711747
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Oc3ccncc3)c2)CC1
InChIInChI=1S/C29H36N4O2/c1-3-8-23(2)32-19-15-26(16-20-32)33(22-24-9-5-4-6-10-24)29(34)31-25-11-7-12-28(21-25)35-27-13-17-30-18-14-27/h4-7,9-14,17-18,21,23,26H,3,8,15-16,19-20,22H2,1-2H3,(H,31,34)
InChIKeyKOPIYXWKKBLANJ-UHFFFAOYSA-N
XLogP6.56
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea (CID 126711747) is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Oc3ccncc3)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea?
The InChIKey is KOPIYXWKKBLANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-3-8-23(2)32-19-15-26(16-20-32)33(22-24-9-5-4-6-10-24)29(34)31-25-11-7-12-28(21-25)35-27-13-17-30-18-14-27/h4-7,9-14,17-18,21,23,26H,3,8,15-16,19-20,22H2,1-2H3,(H,31,34).
What are the key properties of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea?
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea has a molecular weight of 472.63 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 126711747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).