3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea

C26H33N3O — CID 56985677

IUPAC3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)NCc1ccccc1)C1CCN(C(Cc2ccccc2)C2=CCC2)CC1
InChIInChI=1S/C26H33N3O/c1-28(26(30)27-20-22-11-6-3-7-12-22)24-15-17-29(18-16-24)25(23-13-8-14-23)19-21-9-4-2-5-10-21/h2-7,9-13,24-25H,8,14-20H2,1H3,(H,27,30)
InChIKeyCEUTYDQDJHRLPY-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.62
Rot. Bonds7

About 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea

3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea (PubChem CID 56985677) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea
PubChem CID56985677
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)NCc1ccccc1)C1CCN(C(Cc2ccccc2)C2=CCC2)CC1
InChIInChI=1S/C26H33N3O/c1-28(26(30)27-20-22-11-6-3-7-12-22)24-15-17-29(18-16-24)25(23-13-8-14-23)19-21-9-4-2-5-10-21/h2-7,9-13,24-25H,8,14-20H2,1H3,(H,27,30)
InChIKeyCEUTYDQDJHRLPY-UHFFFAOYSA-N
XLogP4.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl N-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 56980237
methyl N-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-N-ethylcarbamate
CID 57321062
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
1-cyclobutyl-1-methyl-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 95907758
(2S)-2-amino-N-methyl-3-phenyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide;dihydrochloride
CID 119842325
N-benzyl-2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]amino]acetamide
CID 61488975
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
1-(2-amino-1-cyclopropylethyl)-3-benzyl-1-methylurea
CID 107654315
1-cyclohexyl-1-methyl-3-[(3-methylphenyl)methyl]urea
CID 108898085
3-benzyl-1-hydroxy-1-methylurea
CID 22900753

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea (CID 56985677) is 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea is CN(C(=O)NCc1ccccc1)C1CCN(C(Cc2ccccc2)C2=CCC2)CC1.
What is the InChIKey of 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea?
The InChIKey is CEUTYDQDJHRLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-28(26(30)27-20-22-11-6-3-7-12-22)24-15-17-29(18-16-24)25(23-13-8-14-23)19-21-9-4-2-5-10-21/h2-7,9-13,24-25H,8,14-20H2,1H3,(H,27,30).
What are the key properties of 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea?
3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea has a molecular weight of 403.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[1-[1-(cyclobuten-1-yl)-2-phenylethyl]piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 56985677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).