1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea

C36H49N3O3 — CID 19960554

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea
SMILESCOc1cccc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H49N3O3/c1-35(2,3)29-22-26(23-30(33(29)40)36(4,5)6)16-17-27-14-11-15-31(42-7)32(27)38-34(41)37-28-18-20-39(21-19-28)24-25-12-9-8-10-13-25/h8-15,22-23,28,40H,16-21,24H2,1-7H3,(H2,37,38,41)
InChIKeyJGTPWXOSRWQBSQ-UHFFFAOYSA-N
MW571.81 g/mol
LogP7.57
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea

1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea (PubChem CID 19960554) has the molecular formula C36H49N3O3 and a molecular weight of 571.81 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea
PubChem CID19960554
Molecular FormulaC36H49N3O3
Molecular Weight571.81 g/mol
Exact Mass571.38
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea
SMILESCOc1cccc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H49N3O3/c1-35(2,3)29-22-26(23-30(33(29)40)36(4,5)6)16-17-27-14-11-15-31(42-7)32(27)38-34(41)37-28-18-20-39(21-19-28)24-25-12-9-8-10-13-25/h8-15,22-23,28,40H,16-21,24H2,1-7H3,(H2,37,38,41)
InChIKeyJGTPWXOSRWQBSQ-UHFFFAOYSA-N
XLogP7.57
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea with MolForge

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Related Compounds

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 19960449
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046
1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea
CID 19960526
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methoxyphenyl)urea
CID 87008877
1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825822
N-(1-benzylpiperidin-4-yl)-3-bromo-2-hydroxy-6-methoxybenzamide
CID 15167739
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-methoxyphenyl)acetamide
CID 18121021
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
CID 55909734

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea (CID 19960554) is 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea is COc1cccc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1NC(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea?
The InChIKey is JGTPWXOSRWQBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O3/c1-35(2,3)29-22-26(23-30(33(29)40)36(4,5)6)16-17-27-14-11-15-31(42-7)32(27)38-34(41)37-28-18-20-39(21-19-28)24-25-12-9-8-10-13-25/h8-15,22-23,28,40H,16-21,24H2,1-7H3,(H2,37,38,41).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea has a molecular weight of 571.81 g/mol, XLogP of 7.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea is sourced from PubChem (CID 19960554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).