N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide

C12H21N3O — CID 146420214

IUPACN-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide
SMILESC=C(C)/C(=C\C(CC)=C(/N)O)N/C=N/CC
InChIInChI=1S/C12H21N3O/c1-5-10(12(13)16)7-11(9(3)4)15-8-14-6-2/h7-8,16H,3,5-6,13H2,1-2,4H3,(H,14,15)/b11-7+,12-10+
InChIKeyJZGZURQXPGCXBK-CRALUGIISA-N
MW223.32 g/mol
LogP2.22
Rot. Bonds6

About N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide

N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide (PubChem CID 146420214) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide.

Molecular Properties

Compound NameN-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide
PubChem CID146420214
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC NameN-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide
SMILESC=C(C)/C(=C\C(CC)=C(/N)O)N/C=N/CC
InChIInChI=1S/C12H21N3O/c1-5-10(12(13)16)7-11(9(3)4)15-8-14-6-2/h7-8,16H,3,5-6,13H2,1-2,4H3,(H,14,15)/b11-7+,12-10+
InChIKeyJZGZURQXPGCXBK-CRALUGIISA-N
XLogP2.22
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide
CID 90084225
3-(ethyliminomethyl)but-3-enoic acid
CID 154029010
(Z)-N-ethyl-3-methyl-5-methylidene-2-prop-1-en-2-ylhept-2-en-1-imine
CID 146321029
2-methylidenebutanoic acid;2-methylprop-2-enamide
CID 88685460
ethane;N-ethenyl-N'-ethylmethanimidamide
CID 143333894
(3E)-2-methylhexa-1,3-dien-3-amine
CID 130242711
N-(1-aminoethenyl)-N'-methylmethanimidamide
CID 144748232
2,2-dimethylpropane;2-methylbut-1-ene
CID 143831735
N-ethyl-N'-(2-methylprop-2-enyl)methanimidamide
CID 143326379
(3E)-4-(diethylamino)-5-methylhexa-3,5-dien-2-one
CID 121220213
N,3-dimethyl-5-methylidenehept-2-en-4-imine
CID 123734855
N-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]-N'-methylmethanimidamide
CID 143256855

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide?
The IUPAC name of N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide (CID 146420214) is N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide.
What is the SMILES notation for N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide?
The canonical SMILES for N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide is C=C(C)/C(=C\C(CC)=C(/N)O)N/C=N/CC.
What is the InChIKey of N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide?
The InChIKey is JZGZURQXPGCXBK-CRALUGIISA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-10(12(13)16)7-11(9(3)4)15-8-14-6-2/h7-8,16H,3,5-6,13H2,1-2,4H3,(H,14,15)/b11-7+,12-10+.
What are the key properties of N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide?
N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide has a molecular weight of 223.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide is sourced from PubChem (CID 146420214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).