4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide

C19H23Cl2FN4O — CID 142270726

IUPAC4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide
SMILES[H]/N=C(\C)c1cc(NC(=O)C(CCN)C2=C(F)C(Cl)C(C)(Cl)C=C2)ccc1N
InChIInChI=1S/C19H23Cl2FN4O/c1-10(24)14-9-11(3-4-15(14)25)26-18(27)13(6-8-23)12-5-7-19(2,21)17(20)16(12)22/h3-5,7,9,13,17,24H,6,8,23,25H2,1-2H3,(H,26,27)/b24-10+
InChIKeyQIHUOHGSJXTESR-YSURURNPSA-N
MW413.32 g/mol
LogP3.96
Rot. Bonds6

About 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide

4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide (PubChem CID 142270726) has the molecular formula C19H23Cl2FN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide.

Molecular Properties

Compound Name4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide
PubChem CID142270726
Molecular FormulaC19H23Cl2FN4O
Molecular Weight413.32 g/mol
Exact Mass412.12
IUPAC Name4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide
SMILES[H]/N=C(\C)c1cc(NC(=O)C(CCN)C2=C(F)C(Cl)C(C)(Cl)C=C2)ccc1N
InChIInChI=1S/C19H23Cl2FN4O/c1-10(24)14-9-11(3-4-15(14)25)26-18(27)13(6-8-23)12-5-7-19(2,21)17(20)16(12)22/h3-5,7,9,13,17,24H,6,8,23,25H2,1-2H3,(H,26,27)/b24-10+
InChIKeyQIHUOHGSJXTESR-YSURURNPSA-N
XLogP3.96
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3-ethanimidoylphenyl)-2-cyclopropyl-2-phenylacetamide
CID 134567027
(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium
CID 142270706
4-amino-N-[4-amino-3-(C,N-dimethylcarbonimidoyl)phenyl]-2-(3,4-dichloro-2-methoxyphenyl)butanamide
CID 88964506
N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide
CID 171926033
4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270772
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide
CID 142270983
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
N-(4-amino-3-ethanimidoylphenyl)-5-cyano-3-prop-1-en-2-ylpyridine-2-carboxamide
CID 155482411
4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
CID 142270818
N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide
CID 162526973

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide?
The IUPAC name of 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide (CID 142270726) is 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide.
What is the SMILES notation for 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide?
The canonical SMILES for 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide is [H]/N=C(\C)c1cc(NC(=O)C(CCN)C2=C(F)C(Cl)C(C)(Cl)C=C2)ccc1N.
What is the InChIKey of 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide?
The InChIKey is QIHUOHGSJXTESR-YSURURNPSA-N. The full InChI is InChI=1S/C19H23Cl2FN4O/c1-10(24)14-9-11(3-4-15(14)25)26-18(27)13(6-8-23)12-5-7-19(2,21)17(20)16(12)22/h3-5,7,9,13,17,24H,6,8,23,25H2,1-2H3,(H,26,27)/b24-10+.
What are the key properties of 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide?
4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide has a molecular weight of 413.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide is sourced from PubChem (CID 142270726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).