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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Related Compounds

1-(4-(Pyridin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15942672
N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
CID 162624760
4-[3-(4-Trifluoromethyl-phenoxy)-benzyl]-piperazine-1-carboxylic acid pyridin-3-ylamide
CID 52914987
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperazine-1-carboxamide
CID 166519351
4-(2-ethylbutylamino)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperidine-1-carboxamide
CID 166519369
1-[(5-Fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 168286940
1-[2-Methyl-3-(pyridin-3-ylmethoxy)phenyl]piperazine
CID 25263310
1-Methyl-1-(1-methyl-2-pyridin-4-yl-ethyl)-3-(4-phenoxy-phenyl)-urea
CID 10915401
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]-4-hydroxypiperidine-1-carboxamide
CID 118728432
N-[2-(dimethylamino)ethyl]-N'-(3-methoxyphenyl)-N-(1-pyridin-3-ylethyl)thiourea
CID 3387571
N-pyridin-3-yl-4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzylidene)piperidine-1-carboxamide
CID 24967634
1-(3-Tert-butylphenyl)-3-(4-(pyridin-4-yloxy)phenyl)urea
CID 25114576

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).