2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide

C26H40ClN3O2 — CID 142321238

IUPAC2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide
SMILESCC/C=C(/C(O)C(C)C)N1CCC2(CC1)CC2CCCNc1ccc(C(=O)NC)c(Cl)c1
InChIInChI=1S/C26H40ClN3O2/c1-5-7-23(24(31)18(2)3)30-14-11-26(12-15-30)17-19(26)8-6-13-29-20-9-10-21(22(27)16-20)25(32)28-4/h7,9-10,16,18-19,24,29,31H,5-6,8,11-15,17H2,1-4H3,(H,28,32)/b23-7-
InChIKeyWYDHZSPADISURM-FINSYCMTSA-N
MW462.08 g/mol
LogP5.30
Rot. Bonds10

About 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide

2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide (PubChem CID 142321238) has the molecular formula C26H40ClN3O2 and a molecular weight of 462.08 g/mol. Its IUPAC name is 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide
PubChem CID142321238
Molecular FormulaC26H40ClN3O2
Molecular Weight462.08 g/mol
Exact Mass461.28
IUPAC Name2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide
SMILESCC/C=C(/C(O)C(C)C)N1CCC2(CC1)CC2CCCNc1ccc(C(=O)NC)c(Cl)c1
InChIInChI=1S/C26H40ClN3O2/c1-5-7-23(24(31)18(2)3)30-14-11-26(12-15-30)17-19(26)8-6-13-29-20-9-10-21(22(27)16-20)25(32)28-4/h7,9-10,16,18-19,24,29,31H,5-6,8,11-15,17H2,1-4H3,(H,28,32)/b23-7-
InChIKeyWYDHZSPADISURM-FINSYCMTSA-N
XLogP5.30
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.08
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide with MolForge

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Related Compounds

4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride
CID 153291106
2-chloro-N,N-dimethyl-4-[3-[(2S)-6-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-6-azaspiro[2.5]octan-2-yl]propylamino]benzamide
CID 134442256
(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 142321220
2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide
CID 153291091
2-chloro-N-methyl-4-(3-methylbutan-2-ylcarbamoylamino)benzamide
CID 47325828
2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide
CID 142321203
4-(4-aminobutanoylamino)-2-chloro-N-methylbenzamide
CID 119299938
2-chloro-4-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide;2-chloro-N,N-dimethyl-4-[[methyl-[[6-(2-methyl-2-phenylpropanoyl)-6-azaspiro[2.5]octan-2-yl]methyl]amino]methyl]benzamide;2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butyl]benzamide;2-chloro-N,N-dimethyl-4-[3-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]propyl]benzamide;2-chloro-N-methyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide
CID 158845851
2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 62945606
2-chloro-4-(diethylcarbamoylamino)-N-methylbenzamide
CID 47325825
2-chloro-4-[2-(4-methoxyphenoxy)ethylamino]-N-methylbenzamide
CID 47064308
2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide
CID 142325040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide (CID 142321238) is 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide is CC/C=C(/C(O)C(C)C)N1CCC2(CC1)CC2CCCNc1ccc(C(=O)NC)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide?
The InChIKey is WYDHZSPADISURM-FINSYCMTSA-N. The full InChI is InChI=1S/C26H40ClN3O2/c1-5-7-23(24(31)18(2)3)30-14-11-26(12-15-30)17-19(26)8-6-13-29-20-9-10-21(22(27)16-20)25(32)28-4/h7,9-10,16,18-19,24,29,31H,5-6,8,11-15,17H2,1-4H3,(H,28,32)/b23-7-.
What are the key properties of 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide?
2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide has a molecular weight of 462.08 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide is sourced from PubChem (CID 142321238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).