N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide

C18H25N3 — CID 167287524

IUPACN-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide
SMILES[H]/N=C(\C=C)C(=C)/C(=N/C=C\C)N(C)CC(/C=C\C=C)=C/C
InChIInChI=1S/C18H25N3/c1-7-11-12-16(9-3)14-21(6)18(20-13-8-2)15(5)17(19)10-4/h7-13,19H,1,4-5,14H2,2-3,6H3/b12-11-,13-8-,16-9+,19-17+,20-18-
InChIKeyXJOBNGVLOZZWEL-QVUNOXHWSA-N
MW283.42 g/mol
LogP4.30
Rot. Bonds8

About N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide

N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide (PubChem CID 167287524) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide.

Molecular Properties

Compound NameN-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide
PubChem CID167287524
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC NameN-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide
SMILES[H]/N=C(\C=C)C(=C)/C(=N/C=C\C)N(C)CC(/C=C\C=C)=C/C
InChIInChI=1S/C18H25N3/c1-7-11-12-16(9-3)14-21(6)18(20-13-8-2)15(5)17(19)10-4/h7-13,19H,1,4-5,14H2,2-3,6H3/b12-11-,13-8-,16-9+,19-17+,20-18-
InChIKeyXJOBNGVLOZZWEL-QVUNOXHWSA-N
XLogP4.30
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide?
The IUPAC name of N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide (CID 167287524) is N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide.
What is the SMILES notation for N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide?
The canonical SMILES for N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide is [H]/N=C(\C=C)C(=C)/C(=N/C=C\C)N(C)CC(/C=C\C=C)=C/C.
What is the InChIKey of N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide?
The InChIKey is XJOBNGVLOZZWEL-QVUNOXHWSA-N. The full InChI is InChI=1S/C18H25N3/c1-7-11-12-16(9-3)14-21(6)18(20-13-8-2)15(5)17(19)10-4/h7-13,19H,1,4-5,14H2,2-3,6H3/b12-11-,13-8-,16-9+,19-17+,20-18-.
What are the key properties of N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide?
N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide has a molecular weight of 283.42 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide is sourced from PubChem (CID 167287524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).