(Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine

C24H27N3O2 — CID 143184504

IUPAC(Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine
SMILESCCNC1=CC(CC=O)=CCC=C1/C(C#N)=C/C#Cc1cccc(OC)c1.CN
InChIInChI=1S/C23H22N2O2.CH5N/c1-3-25-23-16-19(13-14-26)9-6-12-22(23)20(17-24)10-4-7-18-8-5-11-21(15-18)27-2;1-2/h5,8-12,14-16,25H,3,6,13H2,1-2H3;2H2,1H3/b20-10+;
InChIKeyDMRQXILSKREOOG-XZISABOOSA-N
MW389.50 g/mol
LogP3.41
Rot. Bonds6

About (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine

(Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine (PubChem CID 143184504) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine.

Molecular Properties

Compound Name(Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine
PubChem CID143184504
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine
SMILESCCNC1=CC(CC=O)=CCC=C1/C(C#N)=C/C#Cc1cccc(OC)c1.CN
InChIInChI=1S/C23H22N2O2.CH5N/c1-3-25-23-16-19(13-14-26)9-6-12-22(23)20(17-24)10-4-7-18-8-5-11-21(15-18)27-2;1-2/h5,8-12,14-16,25H,3,6,13H2,1-2H3;2H2,1H3/b20-10+;
InChIKeyDMRQXILSKREOOG-XZISABOOSA-N
XLogP3.41
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine with MolForge

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Related Compounds

(Z)-2-(3-methoxyphenyl)but-2-enenitrile
CID 10035075
N,N-diethyl-3-(3-methoxyphenyl)prop-2-ynamide
CID 154716586
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate
CID 67702232
methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate
CID 139578176
3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
CID 174965315
7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate
CID 162916594
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
3-(3-methoxyphenyl)-1-piperidin-1-ylprop-2-yn-1-one
CID 134965190
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
CID 4262170
ethane;N-ethyl-3-methoxyaniline
CID 142222302

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine?
The IUPAC name of (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine (CID 143184504) is (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine.
What is the SMILES notation for (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine?
The canonical SMILES for (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine is CCNC1=CC(CC=O)=CCC=C1/C(C#N)=C/C#Cc1cccc(OC)c1.CN.
What is the InChIKey of (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine?
The InChIKey is DMRQXILSKREOOG-XZISABOOSA-N. The full InChI is InChI=1S/C23H22N2O2.CH5N/c1-3-25-23-16-19(13-14-26)9-6-12-22(23)20(17-24)10-4-7-18-8-5-11-21(15-18)27-2;1-2/h5,8-12,14-16,25H,3,6,13H2,1-2H3;2H2,1H3/b20-10+;.
What are the key properties of (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine?
(Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine has a molecular weight of 389.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine is sourced from PubChem (CID 143184504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).