1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea

C27H36N4O2 — CID 46931631

IUPAC1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea
SMILESCCc1ccc(C2CC(NC(=O)Nc3cc(C)cc(C)c3)CN(C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C27H36N4O2/c1-4-21-7-9-22(10-8-21)23-16-25(18-31(17-23)27(33)30-11-5-6-12-30)29-26(32)28-24-14-19(2)13-20(3)15-24/h7-10,13-15,23,25H,4-6,11-12,16-18H2,1-3H3,(H2,28,29,32)
InChIKeyJESBLGBKKVJQLL-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.06
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea

1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea (PubChem CID 46931631) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea
PubChem CID46931631
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea
SMILESCCc1ccc(C2CC(NC(=O)Nc3cc(C)cc(C)c3)CN(C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C27H36N4O2/c1-4-21-7-9-22(10-8-21)23-16-25(18-31(17-23)27(33)30-11-5-6-12-30)29-26(32)28-24-14-19(2)13-20(3)15-24/h7-10,13-15,23,25H,4-6,11-12,16-18H2,1-3H3,(H2,28,29,32)
InChIKeyJESBLGBKKVJQLL-UHFFFAOYSA-N
XLogP5.06
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[5-(4-ethylphenyl)-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762056
1-(3,5-dimethylphenyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 47032176
1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3,5-dimethylphenyl)urea
CID 3217212
1-(3,5-dimethylbenzoyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 46489523
(5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate
CID 66701321
[3-(4-ethylphenyl)-5-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002361
4-[[3-(4-ethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024709
1-[(3,5-dimethylphenyl)methyl]-3-(4-ethylphenyl)urea
CID 3777161
[3-(4-ethylphenyl)-5-(3-propan-2-yloxy-1H-pyrazol-5-yl)piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141402706
1-N'-(3,5-dimethylphenyl)-1-N-(4-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981461
ethyl 1-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46065240
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea (CID 46931631) is 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea is CCc1ccc(C2CC(NC(=O)Nc3cc(C)cc(C)c3)CN(C(=O)N3CCCC3)C2)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea?
The InChIKey is JESBLGBKKVJQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-21-7-9-22(10-8-21)23-16-25(18-31(17-23)27(33)30-11-5-6-12-30)29-26(32)28-24-14-19(2)13-20(3)15-24/h7-10,13-15,23,25H,4-6,11-12,16-18H2,1-3H3,(H2,28,29,32).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea?
1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea has a molecular weight of 448.61 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 46931631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).