N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide

C9H17N3 — CID 139366863

IUPACN-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide
SMILESC=C(/C=C\N(C)C)N/C(C)=N/C
InChIInChI=1S/C9H17N3/c1-8(6-7-12(4)5)11-9(2)10-3/h6-7H,1H2,2-5H3,(H,10,11)/b7-6-
InChIKeyUBXNTUIKKFLONZ-SREVYHEPSA-N
MW167.26 g/mol
LogP1.21
Rot. Bonds3

About N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide

N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide (PubChem CID 139366863) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide
PubChem CID139366863
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC NameN-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide
SMILESC=C(/C=C\N(C)C)N/C(C)=N/C
InChIInChI=1S/C9H17N3/c1-8(6-7-12(4)5)11-9(2)10-3/h6-7H,1H2,2-5H3,(H,10,11)/b7-6-
InChIKeyUBXNTUIKKFLONZ-SREVYHEPSA-N
XLogP1.21
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide?
The IUPAC name of N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide (CID 139366863) is N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide.
What is the SMILES notation for N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide?
The canonical SMILES for N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide is C=C(/C=C\N(C)C)N/C(C)=N/C.
What is the InChIKey of N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide?
The InChIKey is UBXNTUIKKFLONZ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H17N3/c1-8(6-7-12(4)5)11-9(2)10-3/h6-7H,1H2,2-5H3,(H,10,11)/b7-6-.
What are the key properties of N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide?
N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide has a molecular weight of 167.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-N'-methylethanimidamide is sourced from PubChem (CID 139366863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).