N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine

C19H30N4O3 — CID 134569296

IUPACN-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine
SMILESC=C(N)/N=C\C(OCc1nccc(OC)c1OC)=C(/C)NC(C)CCC
InChIInChI=1S/C19H30N4O3/c1-7-8-13(2)23-14(3)18(11-22-15(4)20)26-12-16-19(25-6)17(24-5)9-10-21-16/h9-11,13,23H,4,7-8,12,20H2,1-3,5-6H3/b18-14-,22-11-
InChIKeySXSBTJRBUGCVFF-KZYGDEJASA-N
MW362.47 g/mol
LogP3.13
Rot. Bonds11

About N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine

N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine (PubChem CID 134569296) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine.

Molecular Properties

Compound NameN-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine
PubChem CID134569296
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC NameN-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine
SMILESC=C(N)/N=C\C(OCc1nccc(OC)c1OC)=C(/C)NC(C)CCC
InChIInChI=1S/C19H30N4O3/c1-7-8-13(2)23-14(3)18(11-22-15(4)20)26-12-16-19(25-6)17(24-5)9-10-21-16/h9-11,13,23H,4,7-8,12,20H2,1-3,5-6H3/b18-14-,22-11-
InChIKeySXSBTJRBUGCVFF-KZYGDEJASA-N
XLogP3.13
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348
(2S)-2-[[5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-2-ethenylpyrimidin-4-yl]amino]pentan-1-ol
CID 134568988
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylprop-2-en-1-amine
CID 103172790
2-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]pentan-1-amine
CID 103174030
3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 103173134
1-(3,4-dimethoxy-2-pyridinyl)-2-methylpentan-3-ol
CID 103173777
1-[2-[(3,4-dimethoxy-2-pyridinyl)methoxy]phenyl]ethanol
CID 103173312
(3,4-dimethoxy-2-pyridinyl)methyl 5-aminopyridine-2-carboxylate
CID 103173752
3,4-dimethoxy-2-[(2-propan-2-ylphenoxy)methyl]pyridine
CID 103174172
2-acetamido-3-(3,4-dimethoxy-2-pyridinyl)propanoic acid
CID 103173065
(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172619
1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172357

Frequently Asked Questions

What is the IUPAC name of N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine?
The IUPAC name of N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine (CID 134569296) is N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine.
What is the SMILES notation for N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine?
The canonical SMILES for N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine is C=C(N)/N=C\C(OCc1nccc(OC)c1OC)=C(/C)NC(C)CCC.
What is the InChIKey of N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine?
The InChIKey is SXSBTJRBUGCVFF-KZYGDEJASA-N. The full InChI is InChI=1S/C19H30N4O3/c1-7-8-13(2)23-14(3)18(11-22-15(4)20)26-12-16-19(25-6)17(24-5)9-10-21-16/h9-11,13,23H,4,7-8,12,20H2,1-3,5-6H3/b18-14-,22-11-.
What are the key properties of N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine?
N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine has a molecular weight of 362.47 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,4Z)-4-(1-aminoethenylimino)-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]but-2-en-2-yl]pentan-2-amine is sourced from PubChem (CID 134569296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).