(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide

C31H33ClN2O — CID 68816858

IUPAC(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCC3(CCCC3)CC2)cc1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33ClN2O/c32-28-12-8-26(9-13-28)27-10-14-29(15-11-27)33-30(35)16-7-24-3-5-25(6-4-24)23-34-21-19-31(20-22-34)17-1-2-18-31/h3-16H,1-2,17-23H2,(H,33,35)/b16-7+
InChIKeyCYUFJTPWIQSQRW-FRKPEAEDSA-N
MW485.07 g/mol
LogP7.82
Rot. Bonds6

About (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide

(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide (PubChem CID 68816858) has the molecular formula C31H33ClN2O and a molecular weight of 485.07 g/mol. Its IUPAC name is (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
PubChem CID68816858
Molecular FormulaC31H33ClN2O
Molecular Weight485.07 g/mol
Exact Mass484.23
IUPAC Name(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCC3(CCCC3)CC2)cc1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33ClN2O/c32-28-12-8-26(9-13-28)27-10-14-29(15-11-27)33-30(35)16-7-24-3-5-25(6-4-24)23-34-21-19-31(20-22-34)17-1-2-18-31/h3-16H,1-2,17-23H2,(H,33,35)/b16-7+
InChIKeyCYUFJTPWIQSQRW-FRKPEAEDSA-N
XLogP7.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582
3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 1493876
N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 68817727
N-[4-(4-chlorophenyl)phenyl]-3-[4-[(cyclopropylamino)methyl]phenyl]prop-2-enamide
CID 68819108
3-[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide
CID 76581252
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689
(E)-N-[4-(4-chlorophenyl)phenyl]-3-[4-(dimethoxymethyl)phenyl]prop-2-enamide
CID 68819697

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide (CID 68816858) is (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(CN2CCC3(CCCC3)CC2)cc1)Nc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide?
The InChIKey is CYUFJTPWIQSQRW-FRKPEAEDSA-N. The full InChI is InChI=1S/C31H33ClN2O/c32-28-12-8-26(9-13-28)27-10-14-29(15-11-27)33-30(35)16-7-24-3-5-25(6-4-24)23-34-21-19-31(20-22-34)17-1-2-18-31/h3-16H,1-2,17-23H2,(H,33,35)/b16-7+.
What are the key properties of (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide?
(E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide has a molecular weight of 485.07 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-N-[4-(4-chlorophenyl)phenyl]prop-2-enamide is sourced from PubChem (CID 68816858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).