[(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane

C17H29N5 — CID 145382376

IUPAC[(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane
SMILESC=N/C(C)=C1C(=N/CN)\NC(/C=C\C)=C(C)C(=C)N\1C.CC
InChIInChI=1S/C15H23N5.C2H6/c1-7-8-13-10(2)12(4)20(6)14(11(3)17-5)15(19-13)18-9-16;1-2/h7-8H,4-5,9,16H2,1-3,6H3,(H,18,19);1-2H3/b8-7-,14-11+;
InChIKeyKDIHOPHAKUYFAK-LXYRVIKASA-N
MW303.45 g/mol
LogP3.16
Rot. Bonds3

About [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane

[(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane (PubChem CID 145382376) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane.

Molecular Properties

Compound Name[(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane
PubChem CID145382376
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name[(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane
SMILESC=N/C(C)=C1C(=N/CN)\NC(/C=C\C)=C(C)C(=C)N\1C.CC
InChIInChI=1S/C15H23N5.C2H6/c1-7-8-13-10(2)12(4)20(6)14(11(3)17-5)15(19-13)18-9-16;1-2/h7-8H,4-5,9,16H2,1-3,6H3,(H,18,19);1-2H3/b8-7-,14-11+;
InChIKeyKDIHOPHAKUYFAK-LXYRVIKASA-N
XLogP3.16
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(aminomethylideneamino)-N-ethanimidoyl-N,3-dimethylpenta-2,4-dienimidamide
CID 132127317
N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine;ethane
CID 142154822
ethanamine;ethane;(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
CID 142874757
6-ethenyl-1,4-dimethyl-3,5-dimethylidene-7-[(Z)-prop-1-enyl]-1,4-diazepin-2-imine
CID 145256104
N-methyl-2-[[(3E)-1-methyl-3-[(E)-2-methylbut-2-enylidene]-6-methylidenepyrazin-2-ylidene]amino]ethanamine
CID 169586584
(2E,4Z)-2-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-methylhexa-2,4-dienimidamide
CID 169995143
N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine
CID 142154823
(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine
CID 143346526
(2E,4Z)-N-but-1-en-2-yl-2-methyl-N'-[(3Z)-4-(methylamino)penta-1,3-dien-2-yl]hexa-2,4-dienimidamide
CID 144223146
[(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine
CID 145382377

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane?
The IUPAC name of [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane (CID 145382376) is [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane.
What is the SMILES notation for [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane?
The canonical SMILES for [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane is C=N/C(C)=C1C(=N/CN)\NC(/C=C\C)=C(C)C(=C)N\1C.CC.
What is the InChIKey of [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane?
The InChIKey is KDIHOPHAKUYFAK-LXYRVIKASA-N. The full InChI is InChI=1S/C15H23N5.C2H6/c1-7-8-13-10(2)12(4)20(6)14(11(3)17-5)15(19-13)18-9-16;1-2/h7-8H,4-5,9,16H2,1-3,6H3,(H,18,19);1-2H3/b8-7-,14-11+;.
What are the key properties of [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane?
[(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane has a molecular weight of 303.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3E)-4,6-dimethyl-5-methylidene-3-[1-(methylideneamino)ethylidene]-7-[(Z)-prop-1-enyl]-1H-1,4-diazepin-2-ylidene]amino]methanamine;ethane is sourced from PubChem (CID 145382376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).