1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea

C17H21ClN2O2 — CID 166834833

IUPAC1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
SMILESCC(=O)C1CC2(CC(NC(=O)NCc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C17H21ClN2O2/c1-11(21)13-6-17(7-13)8-15(9-17)20-16(22)19-10-12-2-4-14(18)5-3-12/h2-5,13,15H,6-10H2,1H3,(H2,19,20,22)
InChIKeyRKUWASBRFSLPHU-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.29
Rot. Bonds4

About 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea

1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea (PubChem CID 166834833) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
PubChem CID166834833
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
SMILESCC(=O)C1CC2(CC(NC(=O)NCc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C17H21ClN2O2/c1-11(21)13-6-17(7-13)8-15(9-17)20-16(22)19-10-12-2-4-14(18)5-3-12/h2-5,13,15H,6-10H2,1H3,(H2,19,20,22)
InChIKeyRKUWASBRFSLPHU-UHFFFAOYSA-N
XLogP3.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea
CID 170378931
[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid
CID 170319732
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166834913
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide
CID 170385064
1-[(4-chlorophenyl)methyl]-3-[6-(2-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834836
1-[(4-chlorophenyl)methyl]-3-[(1S,3R)-3-hydroxycyclohexyl]urea
CID 95983968
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834835
1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 168861974
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576
1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea
CID 170319791

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea?
The IUPAC name of 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea (CID 166834833) is 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea?
The canonical SMILES for 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea is CC(=O)C1CC2(CC(NC(=O)NCc3ccc(Cl)cc3)C2)C1.
What is the InChIKey of 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea?
The InChIKey is RKUWASBRFSLPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-11(21)13-6-17(7-13)8-15(9-17)20-16(22)19-10-12-2-4-14(18)5-3-12/h2-5,13,15H,6-10H2,1H3,(H2,19,20,22).
What are the key properties of 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea?
1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea has a molecular weight of 320.82 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea is sourced from PubChem (CID 166834833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).