N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide

C18H33N3 — CID 174245731

IUPACN-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide
SMILESCC/C=C\C/N=C(\C)N/C=C(\CC)C/C=C(/CC)[C@@H](C)N
InChIInChI=1S/C18H33N3/c1-6-9-10-13-20-16(5)21-14-17(7-2)11-12-18(8-3)15(4)19/h9-10,12,14-15H,6-8,11,13,19H2,1-5H3,(H,20,21)/b10-9-,17-14+,18-12-/t15-/m1/s1
InChIKeyPPVWPVPQIWIGHU-UCLXXDNJSA-N
MW291.48 g/mol
LogP4.33
Rot. Bonds9

About N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide

N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide (PubChem CID 174245731) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide.

Molecular Properties

Compound NameN-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide
PubChem CID174245731
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC NameN-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide
SMILESCC/C=C\C/N=C(\C)N/C=C(\CC)C/C=C(/CC)[C@@H](C)N
InChIInChI=1S/C18H33N3/c1-6-9-10-13-20-16(5)21-14-17(7-2)11-12-18(8-3)15(4)19/h9-10,12,14-15H,6-8,11,13,19H2,1-5H3,(H,20,21)/b10-9-,17-14+,18-12-/t15-/m1/s1
InChIKeyPPVWPVPQIWIGHU-UCLXXDNJSA-N
XLogP4.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide?
The IUPAC name of N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide (CID 174245731) is N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide.
What is the SMILES notation for N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide?
The canonical SMILES for N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide is CC/C=C\C/N=C(\C)N/C=C(\CC)C/C=C(/CC)[C@@H](C)N.
What is the InChIKey of N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide?
The InChIKey is PPVWPVPQIWIGHU-UCLXXDNJSA-N. The full InChI is InChI=1S/C18H33N3/c1-6-9-10-13-20-16(5)21-14-17(7-2)11-12-18(8-3)15(4)19/h9-10,12,14-15H,6-8,11,13,19H2,1-5H3,(H,20,21)/b10-9-,17-14+,18-12-/t15-/m1/s1.
What are the key properties of N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide?
N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide has a molecular weight of 291.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4Z,6R)-6-amino-2,5-diethylhepta-1,4-dienyl]-N'-[(Z)-pent-2-enyl]ethanimidamide is sourced from PubChem (CID 174245731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).