N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide

C21H30N2O — CID 146515958

IUPACN-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide
SMILESC=C/N=C(\C=C/C)NC(=O)C1(/C(C=C)=C/C=C\C)CCCCCC1
InChIInChI=1S/C21H30N2O/c1-5-9-15-18(7-3)21(16-12-10-11-13-17-21)20(24)23-19(14-6-2)22-8-4/h5-9,14-15H,3-4,10-13,16-17H2,1-2H3,(H,22,23,24)/b9-5-,14-6-,18-15+
InChIKeyLGJWINVMLWHFAR-WVKMUONOSA-N
MW326.48 g/mol
LogP5.25
Rot. Bonds6

About N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide

N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide (PubChem CID 146515958) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide
PubChem CID146515958
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide
SMILESC=C/N=C(\C=C/C)NC(=O)C1(/C(C=C)=C/C=C\C)CCCCCC1
InChIInChI=1S/C21H30N2O/c1-5-9-15-18(7-3)21(16-12-10-11-13-17-21)20(24)23-19(14-6-2)22-8-4/h5-9,14-15H,3-4,10-13,16-17H2,1-2H3,(H,22,23,24)/b9-5-,14-6-,18-15+
InChIKeyLGJWINVMLWHFAR-WVKMUONOSA-N
XLogP5.25
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclobutane-1-carboxylic acid
CID 145495422
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid
CID 130335871
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine
CID 118219094
(3E,5E)-6-[1-[(3E)-penta-1,3-dien-3-yl]cyclohexyl]hepta-1,3,5-trien-3-ol
CID 130383294
(Z)-N'-ethenyl-N-[(3Z)-4-ethyl-5-iminohexa-1,3-dien-3-yl]but-2-enimidamide
CID 176523288
(Z)-N-formyl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]but-2-enamide
CID 167044828
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143443979
(Z)-N-ethenyl-2,2-dimethylhex-4-en-3-imine
CID 129035901
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]acetamide
CID 130312596
1-(1-aminocyclohexyl)-2-ethenyliminobut-3-en-1-one
CID 143102550
(E)-N-(1-methylcyclohexyl)but-2-enamide
CID 143504839
[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 138601250

Frequently Asked Questions

What is the IUPAC name of N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide?
The IUPAC name of N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide (CID 146515958) is N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide.
What is the SMILES notation for N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide?
The canonical SMILES for N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide is C=C/N=C(\C=C/C)NC(=O)C1(/C(C=C)=C/C=C\C)CCCCCC1.
What is the InChIKey of N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide?
The InChIKey is LGJWINVMLWHFAR-WVKMUONOSA-N. The full InChI is InChI=1S/C21H30N2O/c1-5-9-15-18(7-3)21(16-12-10-11-13-17-21)20(24)23-19(14-6-2)22-8-4/h5-9,14-15H,3-4,10-13,16-17H2,1-2H3,(H,22,23,24)/b9-5-,14-6-,18-15+.
What are the key properties of N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide?
N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide has a molecular weight of 326.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cycloheptane-1-carboxamide is sourced from PubChem (CID 146515958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).