1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea

C30H37N3O2 — CID 141100657

IUPAC1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCC(C)(C)NC(=O)N(Cc1ccccc1)C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C30H37N3O2/c1-30(2,3)31-29(34)33(23-24-10-6-4-7-11-24)26-18-20-32(21-19-26)22-25-14-16-28(17-15-25)35-27-12-8-5-9-13-27/h4-17,26H,18-23H2,1-3H3,(H,31,34)
InChIKeyBHOQRDWMVNWRQT-UHFFFAOYSA-N
MW471.65 g/mol
LogP6.45
Rot. Bonds7

About 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea

1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 141100657) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
PubChem CID141100657
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCC(C)(C)NC(=O)N(Cc1ccccc1)C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C30H37N3O2/c1-30(2,3)31-29(34)33(23-24-10-6-4-7-11-24)26-18-20-32(21-19-26)22-25-14-16-28(17-15-25)35-27-12-8-5-9-13-27/h4-17,26H,18-23H2,1-3H3,(H,31,34)
InChIKeyBHOQRDWMVNWRQT-UHFFFAOYSA-N
XLogP6.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100619
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394
3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037854
1-butyl-3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038316
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea (CID 141100657) is 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea is CC(C)(C)NC(=O)N(Cc1ccccc1)C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The InChIKey is BHOQRDWMVNWRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-30(2,3)31-29(34)33(23-24-10-6-4-7-11-24)26-18-20-32(21-19-26)22-25-14-16-28(17-15-25)35-27-12-8-5-9-13-27/h4-17,26H,18-23H2,1-3H3,(H,31,34).
What are the key properties of 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea?
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 471.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 141100657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).