N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide

C23H40N4 — CID 134270424

IUPACN-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide
SMILESC=C(C(NC)/C(C)=C/C=C\C)N(CCC)C/C(=N\C)NC1CC1/C=C\CC
InChIInChI=1S/C23H40N4/c1-8-11-13-18(4)23(25-7)19(5)27(15-10-3)17-22(24-6)26-21-16-20(21)14-12-9-2/h8,11-14,20-21,23,25H,5,9-10,15-17H2,1-4,6-7H3,(H,24,26)/b11-8-,14-12-,18-13+
InChIKeyBVFNCLJQHBCLKF-HIGVVNHMSA-N
MW372.60 g/mol
LogP4.30
Rot. Bonds12

About N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide

N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide (PubChem CID 134270424) has the molecular formula C23H40N4 and a molecular weight of 372.60 g/mol. Its IUPAC name is N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide.

Molecular Properties

Compound NameN-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide
PubChem CID134270424
Molecular FormulaC23H40N4
Molecular Weight372.60 g/mol
Exact Mass372.33
IUPAC NameN-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide
SMILESC=C(C(NC)/C(C)=C/C=C\C)N(CCC)C/C(=N\C)NC1CC1/C=C\CC
InChIInChI=1S/C23H40N4/c1-8-11-13-18(4)23(25-7)19(5)27(15-10-3)17-22(24-6)26-21-16-20(21)14-12-9-2/h8,11-14,20-21,23,25H,5,9-10,15-17H2,1-4,6-7H3,(H,24,26)/b11-8-,14-12-,18-13+
InChIKeyBVFNCLJQHBCLKF-HIGVVNHMSA-N
XLogP4.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide?
The IUPAC name of N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide (CID 134270424) is N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide.
What is the SMILES notation for N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide?
The canonical SMILES for N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide is C=C(C(NC)/C(C)=C/C=C\C)N(CCC)C/C(=N\C)NC1CC1/C=C\CC.
What is the InChIKey of N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide?
The InChIKey is BVFNCLJQHBCLKF-HIGVVNHMSA-N. The full InChI is InChI=1S/C23H40N4/c1-8-11-13-18(4)23(25-7)19(5)27(15-10-3)17-22(24-6)26-21-16-20(21)14-12-9-2/h8,11-14,20-21,23,25H,5,9-10,15-17H2,1-4,6-7H3,(H,24,26)/b11-8-,14-12-,18-13+.
What are the key properties of N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide?
N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide has a molecular weight of 372.60 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide is sourced from PubChem (CID 134270424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).