(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide

C17H27N3O — CID 167446867

IUPAC(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide
SMILESC/C=C\C(=C/C(NC(=O)C(/C=N/C)=C/N)=C(\C)CC)CC
InChIInChI=1S/C17H27N3O/c1-6-9-14(8-3)10-16(13(4)7-2)20-17(21)15(11-18)12-19-5/h6,9-12H,7-8,18H2,1-5H3,(H,20,21)/b9-6-,14-10-,15-11+,16-13-,19-12+
InChIKeyJAFAAHVQDVVXRT-VRSJRJAQSA-N
MW289.42 g/mol
LogP3.24
Rot. Bonds7

About (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide

(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide (PubChem CID 167446867) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide
PubChem CID167446867
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide
SMILESC/C=C\C(=C/C(NC(=O)C(/C=N/C)=C/N)=C(\C)CC)CC
InChIInChI=1S/C17H27N3O/c1-6-9-14(8-3)10-16(13(4)7-2)20-17(21)15(11-18)12-19-5/h6,9-12H,7-8,18H2,1-5H3,(H,20,21)/b9-6-,14-10-,15-11+,16-13-,19-12+
InChIKeyJAFAAHVQDVVXRT-VRSJRJAQSA-N
XLogP3.24
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.24
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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Related Compounds

4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide
CID 123293767
N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide
CID 123557280
N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
CID 137427714
butane;(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide;ethane
CID 142583890
N-[(3Z)-3-[(3E)-3-ethylidene-4-pyridinylidene]prop-1-en-2-yl]acetamide
CID 156304773
(2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide
CID 166645558
N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide
CID 167075098
(2E,4Z)-N-[(2E,4Z,6E,7E,9E)-10-acetamido-7-ethenyl-6-ethylideneundeca-2,4,7,9-tetraen-3-yl]-2-(methyliminomethyl)hexa-2,4-dienamide
CID 169690720
(2E,4Z)-N-[(3E,5E,7E,9E)-10-acetamido-6,7-bis(ethenyl)dodeca-1,3,5,7,9,11-hexaen-3-yl]-2-(methyliminomethyl)hexa-2,4-dienamide
CID 169690736
(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide
CID 142583891
(2E)-2-(methyliminomethyl)-N-[(Z)-pent-3-en-2-yl]penta-2,4-dienamide
CID 143484102
N-[4-(aminomethyl)-5-methanimidoylcyclohepta-1,4,6-trien-1-yl]propanamide
CID 144144226

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide (CID 167446867) is (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide is C/C=C\C(=C/C(NC(=O)C(/C=N/C)=C/N)=C(\C)CC)CC.
What is the InChIKey of (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide?
The InChIKey is JAFAAHVQDVVXRT-VRSJRJAQSA-N. The full InChI is InChI=1S/C17H27N3O/c1-6-9-14(8-3)10-16(13(4)7-2)20-17(21)15(11-18)12-19-5/h6,9-12H,7-8,18H2,1-5H3,(H,20,21)/b9-6-,14-10-,15-11+,16-13-,19-12+.
What are the key properties of (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide?
(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide has a molecular weight of 289.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide is sourced from PubChem (CID 167446867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).