N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide

C24H32N4O3 — CID 171085919

IUPACN-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOc1cc(C(=C/N)/C=N/CC=O)cc(C(C)NC(=O)C2=C(C)CCC(N(C)C)=C2)c1
InChIInChI=1S/C24H32N4O3/c1-16-6-7-21(28(3)4)13-23(16)24(30)27-17(2)18-10-19(12-22(11-18)31-5)20(14-25)15-26-8-9-29/h9-15,17H,6-8,25H2,1-5H3,(H,27,30)/b20-14+,26-15+
InChIKeyUWJOPIONFYQBBB-GDGRXUHXSA-N
MW424.55 g/mol
LogP3.00
Rot. Bonds9

About N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide

N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 171085919) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID171085919
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOc1cc(C(=C/N)/C=N/CC=O)cc(C(C)NC(=O)C2=C(C)CCC(N(C)C)=C2)c1
InChIInChI=1S/C24H32N4O3/c1-16-6-7-21(28(3)4)13-23(16)24(30)27-17(2)18-10-19(12-22(11-18)31-5)20(14-25)15-26-8-9-29/h9-15,17H,6-8,25H2,1-5H3,(H,27,30)/b20-14+,26-15+
InChIKeyUWJOPIONFYQBBB-GDGRXUHXSA-N
XLogP3.00
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 171085976
N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide
CID 171086196
N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(propylamino)benzamide
CID 171086472
N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane
CID 171085993
N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide
CID 174284308
N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide
CID 171085945
3,5-dimethoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 94012593
3,5-dimethoxy-N-[(1R)-1-(4-phenylphenyl)ethyl]benzamide
CID 7948871
N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide
CID 174284116
N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 171086226
3,5-dimethoxy-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 28549066
3-methoxy-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 2201463

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide (CID 171085919) is N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide is COc1cc(C(=C/N)/C=N/CC=O)cc(C(C)NC(=O)C2=C(C)CCC(N(C)C)=C2)c1.
What is the InChIKey of N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is UWJOPIONFYQBBB-GDGRXUHXSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16-6-7-21(28(3)4)13-23(16)24(30)27-17(2)18-10-19(12-22(11-18)31-5)20(14-25)15-26-8-9-29/h9-15,17H,6-8,25H2,1-5H3,(H,27,30)/b20-14+,26-15+.
What are the key properties of N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide?
N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(Z)-1-amino-3-(2-oxoethylimino)prop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-(dimethylamino)-2-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 171085919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).