1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea

C23H26ClN3O2 — CID 166834835

IUPAC1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
SMILESCc1cccc(C(=O)N2CCC3(CC(NC(=O)NCc4ccc(Cl)cc4)C3)C2)c1
InChIInChI=1S/C23H26ClN3O2/c1-16-3-2-4-18(11-16)21(28)27-10-9-23(15-27)12-20(13-23)26-22(29)25-14-17-5-7-19(24)8-6-17/h2-8,11,20H,9-10,12-15H2,1H3,(H2,25,26,29)
InChIKeySSBJEXIVTAQPRU-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.14
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea

1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea (PubChem CID 166834835) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
PubChem CID166834835
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
SMILESCc1cccc(C(=O)N2CCC3(CC(NC(=O)NCc4ccc(Cl)cc4)C3)C2)c1
InChIInChI=1S/C23H26ClN3O2/c1-16-3-2-4-18(11-16)21(28)27-10-9-23(15-27)12-20(13-23)26-22(29)25-14-17-5-7-19(24)8-6-17/h2-8,11,20H,9-10,12-15H2,1H3,(H2,25,26,29)
InChIKeySSBJEXIVTAQPRU-UHFFFAOYSA-N
XLogP4.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[6-(2-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834836
1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 168861974
[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid
CID 170319732
1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea
CID 170378931
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166834913
1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea
CID 170319791
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
CID 166834833
2,7-diazaspiro[4.4]nonan-2-yl-(3-methylphenyl)methanone
CID 82038241
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
1-(4-chlorophenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099712

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea (CID 166834835) is 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea is Cc1cccc(C(=O)N2CCC3(CC(NC(=O)NCc4ccc(Cl)cc4)C3)C2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea?
The InChIKey is SSBJEXIVTAQPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-16-3-2-4-18(11-16)21(28)27-10-9-23(15-27)12-20(13-23)26-22(29)25-14-17-5-7-19(24)8-6-17/h2-8,11,20H,9-10,12-15H2,1H3,(H2,25,26,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea?
1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea has a molecular weight of 411.93 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea is sourced from PubChem (CID 166834835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).