[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane

C25H31ClN2O — CID 177346185

IUPAC[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane
SMILESCC.Cc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C(=O)C3CC3)C2)C1
InChIInChI=1S/C23H25ClN2O.C2H6/c1-16-19(8-5-9-20(16)24)23(25-18-6-3-2-4-7-18)12-22(13-23)14-26(15-22)21(27)17-10-11-17;1-2/h2-9,17,25H,10-15H2,1H3;1-2H3
InChIKeyVISAFQILGKZRQX-UHFFFAOYSA-N
MW410.99 g/mol
LogP6.01
Rot. Bonds4

About [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane

[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane (PubChem CID 177346185) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane.

Molecular Properties

Compound Name[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane
PubChem CID177346185
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane
SMILESCC.Cc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C(=O)C3CC3)C2)C1
InChIInChI=1S/C23H25ClN2O.C2H6/c1-16-19(8-5-9-20(16)24)23(25-18-6-3-2-4-7-18)12-22(13-23)14-26(15-22)21(27)17-10-11-17;1-2/h2-9,17,25H,10-15H2,1H3;1-2H3
InChIKeyVISAFQILGKZRQX-UHFFFAOYSA-N
XLogP6.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane with MolForge

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Related Compounds

tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177346238
6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene
CID 177346546
4-(4-acetylpiperazine-1-carbonyl)-N-phenylcyclohexane-1-carboxamide
CID 109147706
N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99591307
tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate
CID 177346345
1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 176997439
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745
6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176997319
1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134253
4-N-(2,6-dimethylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150290
4-(morpholine-4-carbonyl)-N-phenylcyclohexane-1-carboxamide
CID 109146802
1-(6-methylpyridine-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 32565194

Frequently Asked Questions

What is the IUPAC name of [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane?
The IUPAC name of [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane (CID 177346185) is [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane.
What is the SMILES notation for [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane?
The canonical SMILES for [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane is CC.Cc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C(=O)C3CC3)C2)C1.
What is the InChIKey of [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane?
The InChIKey is VISAFQILGKZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O.C2H6/c1-16-19(8-5-9-20(16)24)23(25-18-6-3-2-4-7-18)12-22(13-23)14-26(15-22)21(27)17-10-11-17;1-2/h2-9,17,25H,10-15H2,1H3;1-2H3.
What are the key properties of [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane?
[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane has a molecular weight of 410.99 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane is sourced from PubChem (CID 177346185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).