3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea

C22H35N3O2 — CID 42699912

IUPAC3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
SMILESCC1CCN(C(=O)CCN(CCc2ccccc2)C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C22H35N3O2/c1-18-10-14-24(15-11-18)20(26)13-17-25(21(27)23-22(2,3)4)16-12-19-8-6-5-7-9-19/h5-9,18H,10-17H2,1-4H3,(H,23,27)
InChIKeyCSSBQUDWUPORHT-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.69
Rot. Bonds6

About 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea

3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea (PubChem CID 42699912) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
PubChem CID42699912
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
SMILESCC1CCN(C(=O)CCN(CCc2ccccc2)C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C22H35N3O2/c1-18-10-14-24(15-11-18)20(26)13-17-25(21(27)23-22(2,3)4)16-12-19-8-6-5-7-9-19/h5-9,18H,10-17H2,1-4H3,(H,23,27)
InChIKeyCSSBQUDWUPORHT-UHFFFAOYSA-N
XLogP3.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
CID 42699913
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
N-benzyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113118190
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42699849
N-benzyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]furan-3-carboxamide
CID 1030756
ethyl 1-[3-[butanoyl(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42699660
ethyl 1-[3-[(2-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42700153
2-(dimethylamino)-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285051
3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea
CID 42710007
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea?
The IUPAC name of 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea (CID 42699912) is 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea?
The canonical SMILES for 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea is CC1CCN(C(=O)CCN(CCc2ccccc2)C(=O)NC(C)(C)C)CC1.
What is the InChIKey of 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea?
The InChIKey is CSSBQUDWUPORHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-18-10-14-24(15-11-18)20(26)13-17-25(21(27)23-22(2,3)4)16-12-19-8-6-5-7-9-19/h5-9,18H,10-17H2,1-4H3,(H,23,27).
What are the key properties of 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea?
3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea has a molecular weight of 373.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 42699912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).