4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide

C20H20N4O3 — CID 154679460

IUPAC4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide
SMILES[H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)N(C)C)cc1)c1ccc(C=O)cc1N
InChIInChI=1S/C20H20N4O3/c1-24(2)20(27)14-6-4-13(5-7-14)16(21)10-18(26)19(23)15-8-3-12(11-25)9-17(15)22/h3-11,23H,21-22H2,1-2H3/b16-10-,23-19-
InChIKeyUQMXVONLIUSXFQ-ZZYSQFQYSA-N
MW364.41 g/mol
LogP1.72
Rot. Bonds6

About 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide

4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide (PubChem CID 154679460) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide
PubChem CID154679460
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide
SMILES[H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)N(C)C)cc1)c1ccc(C=O)cc1N
InChIInChI=1S/C20H20N4O3/c1-24(2)20(27)14-6-4-13(5-7-14)16(21)10-18(26)19(23)15-8-3-12(11-25)9-17(15)22/h3-11,23H,21-22H2,1-2H3/b16-10-,23-19-
InChIKeyUQMXVONLIUSXFQ-ZZYSQFQYSA-N
XLogP1.72
TPSA130.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid
CID 154679571
3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane
CID 154679604
4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide
CID 154679597
3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde
CID 177232086
4-(3-amino-5-chloro-2-methanimidoylphenyl)-N,N-dimethylbenzamide
CID 121326512
4-[(E)-N'-hydroxycarbamimidoyl]-N,N-dimethylbenzamide
CID 165437218
4-amino-N,N-dimethylbenzamide;ethanethial
CID 142936880
3-amino-4-tert-butyl-N,N-dimethylbenzamide
CID 19348783
N,N-dimethylmethanamine;4-hydroxy-N,N-dimethylbenzamide
CID 143686918
2-amino-4-bromo-N,N-dimethylbenzamide
CID 79714600
2-(2-amino-4-methoxyphenyl)-2-iminoacetic acid
CID 178117421
4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
CID 167530389

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide (CID 154679460) is 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide is [H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)N(C)C)cc1)c1ccc(C=O)cc1N.
What is the InChIKey of 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide?
The InChIKey is UQMXVONLIUSXFQ-ZZYSQFQYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-24(2)20(27)14-6-4-13(5-7-14)16(21)10-18(26)19(23)15-8-3-12(11-25)9-17(15)22/h3-11,23H,21-22H2,1-2H3/b16-10-,23-19-.
What are the key properties of 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide?
4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 364.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 154679460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).