(2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide

C25H41N3O — CID 89202749

IUPAC(2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide
SMILESC=C(C1=CCNCC1)/C(C)=C\C(=C/C)C(=O)NC(C)CCC(CC)C/C=C(/C)N
InChIInChI=1S/C25H41N3O/c1-7-22(11-9-19(4)26)12-10-20(5)28-25(29)23(8-2)17-18(3)21(6)24-13-15-27-16-14-24/h8-9,13,17,20,22,27H,6-7,10-12,14-16,26H2,1-5H3,(H,28,29)/b18-17-,19-9-,23-8+
InChIKeyZOWMWSACMQFBLH-ACZDHXDASA-N
MW399.62 g/mol
LogP4.92
Rot. Bonds11

About (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide

(2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide (PubChem CID 89202749) has the molecular formula C25H41N3O and a molecular weight of 399.62 g/mol. Its IUPAC name is (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide
PubChem CID89202749
Molecular FormulaC25H41N3O
Molecular Weight399.62 g/mol
Exact Mass399.32
IUPAC Name(2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide
SMILESC=C(C1=CCNCC1)/C(C)=C\C(=C/C)C(=O)NC(C)CCC(CC)C/C=C(/C)N
InChIInChI=1S/C25H41N3O/c1-7-22(11-9-19(4)26)12-10-20(5)28-25(29)23(8-2)17-18(3)21(6)24-13-15-27-16-14-24/h8-9,13,17,20,22,27H,6-7,10-12,14-16,26H2,1-5H3,(H,28,29)/b18-17-,19-9-,23-8+
InChIKeyZOWMWSACMQFBLH-ACZDHXDASA-N
XLogP4.92
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide (CID 89202749) is (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide is C=C(C1=CCNCC1)/C(C)=C\C(=C/C)C(=O)NC(C)CCC(CC)C/C=C(/C)N.
What is the InChIKey of (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide?
The InChIKey is ZOWMWSACMQFBLH-ACZDHXDASA-N. The full InChI is InChI=1S/C25H41N3O/c1-7-22(11-9-19(4)26)12-10-20(5)28-25(29)23(8-2)17-18(3)21(6)24-13-15-27-16-14-24/h8-9,13,17,20,22,27H,6-7,10-12,14-16,26H2,1-5H3,(H,28,29)/b18-17-,19-9-,23-8+.
What are the key properties of (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide?
(2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide has a molecular weight of 399.62 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-N-[(Z)-8-amino-5-ethylnon-7-en-2-yl]-2-ethylidene-4-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)hexa-3,5-dienamide is sourced from PubChem (CID 89202749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).