2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide

C17H23N3O — CID 88957537

IUPAC2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide
SMILES[H]/N=C/CC(=C)/C=C\N(C)C(=C)C(=O)NCC(=C)/C=C\C=C
InChIInChI=1S/C17H23N3O/c1-6-7-8-15(3)13-19-17(21)16(4)20(5)12-10-14(2)9-11-18/h6-8,10-12,18H,1-4,9,13H2,5H3,(H,19,21)/b8-7-,12-10-,18-11+
InChIKeyURASCJKFKLPPQL-TUOFMDSYSA-N
MW285.39 g/mol
LogP2.96
Rot. Bonds10

About 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide

2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide (PubChem CID 88957537) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide
PubChem CID88957537
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide
SMILES[H]/N=C/CC(=C)/C=C\N(C)C(=C)C(=O)NCC(=C)/C=C\C=C
InChIInChI=1S/C17H23N3O/c1-6-7-8-15(3)13-19-17(21)16(4)20(5)12-10-14(2)9-11-18/h6-8,10-12,18H,1-4,9,13H2,5H3,(H,19,21)/b8-7-,12-10-,18-11+
InChIKeyURASCJKFKLPPQL-TUOFMDSYSA-N
XLogP2.96
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide?
The IUPAC name of 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide (CID 88957537) is 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide.
What is the SMILES notation for 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide?
The canonical SMILES for 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide is [H]/N=C/CC(=C)/C=C\N(C)C(=C)C(=O)NCC(=C)/C=C\C=C.
What is the InChIKey of 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide?
The InChIKey is URASCJKFKLPPQL-TUOFMDSYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-6-7-8-15(3)13-19-17(21)16(4)20(5)12-10-14(2)9-11-18/h6-8,10-12,18H,1-4,9,13H2,5H3,(H,19,21)/b8-7-,12-10-,18-11+.
What are the key properties of 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide?
2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide has a molecular weight of 285.39 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-5-imino-3-methylidenepent-1-enyl]-methylamino]-N-[(3Z)-2-methylidenehexa-3,5-dienyl]prop-2-enamide is sourced from PubChem (CID 88957537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).