N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide

C8H15N3O — CID 165350750

IUPACN'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=C(C=O)/N=C/N(C)C
InChIInChI=1S/C8H15N3O/c1-10(2)5-8(6-12)9-7-11(3)4/h5-7H,1-4H3/b8-5?,9-7+
InChIKeyDFFVKLMDBWTOAD-FFERGHIASA-N
MW169.23 g/mol
LogP0.18
Rot. Bonds4

About N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide

N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 165350750) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide
PubChem CID165350750
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC NameN'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=C(C=O)/N=C/N(C)C
InChIInChI=1S/C8H15N3O/c1-10(2)5-8(6-12)9-7-11(3)4/h5-7H,1-4H3/b8-5?,9-7+
InChIKeyDFFVKLMDBWTOAD-FFERGHIASA-N
XLogP0.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide (CID 165350750) is N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide is CN(C)C=C(C=O)/N=C/N(C)C.
What is the InChIKey of N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is DFFVKLMDBWTOAD-FFERGHIASA-N. The full InChI is InChI=1S/C8H15N3O/c1-10(2)5-8(6-12)9-7-11(3)4/h5-7H,1-4H3/b8-5?,9-7+.
What are the key properties of N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide?
N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 169.23 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 165350750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).