2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde

C29H41ClN2O3 — CID 144923259

IUPAC2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde
SMILESC=O.C=O.CC.Cc1ccc(CN2CCC3(CC2)CN(C(=O)C(C)(C)c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C25H31ClN2O.C2H6.2CH2O/c1-19-4-6-20(7-5-19)16-27-14-12-25(13-15-27)17-28(18-25)23(29)24(2,3)21-8-10-22(26)11-9-21;3*1-2/h4-11H,12-18H2,1-3H3;1-2H3;2*1H2
InChIKeyBVDYKEZLTCDEBU-UHFFFAOYSA-N
MW501.11 g/mol
LogP5.71
Rot. Bonds4

About 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde

2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde (PubChem CID 144923259) has the molecular formula C29H41ClN2O3 and a molecular weight of 501.11 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde
PubChem CID144923259
Molecular FormulaC29H41ClN2O3
Molecular Weight501.11 g/mol
Exact Mass500.28
IUPAC Name2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde
SMILESC=O.C=O.CC.Cc1ccc(CN2CCC3(CC2)CN(C(=O)C(C)(C)c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C25H31ClN2O.C2H6.2CH2O/c1-19-4-6-20(7-5-19)16-27-14-12-25(13-15-27)17-28(18-25)23(29)24(2,3)21-8-10-22(26)11-9-21;3*1-2/h4-11H,12-18H2,1-3H3;1-2H3;2*1H2
InChIKeyBVDYKEZLTCDEBU-UHFFFAOYSA-N
XLogP5.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.11
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-1-[7-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408658
2-(4-chlorophenyl)-1-[7-[(4-hydroxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97473020
2-methoxy-1-[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449602
tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689
2-(4-chlorophenyl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408659
1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one
CID 11673560
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120805682
2-(4-chlorophenyl)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)propan-1-one
CID 11717371
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 97449593
2-methyl-2-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 113198016
2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97392995

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde?
The IUPAC name of 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde (CID 144923259) is 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde?
The canonical SMILES for 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde is C=O.C=O.CC.Cc1ccc(CN2CCC3(CC2)CN(C(=O)C(C)(C)c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde?
The InChIKey is BVDYKEZLTCDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O.C2H6.2CH2O/c1-19-4-6-20(7-5-19)16-27-14-12-25(13-15-27)17-28(18-25)23(29)24(2,3)21-8-10-22(26)11-9-21;3*1-2/h4-11H,12-18H2,1-3H3;1-2H3;2*1H2.
What are the key properties of 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde?
2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde has a molecular weight of 501.11 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methyl-1-[7-[(4-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one;ethane;formaldehyde is sourced from PubChem (CID 144923259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).