4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide

C23H30N10O2 — CID 10140542

IUPAC4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide
SMILESC/C(=N\N=C(N)N)c1ccc(C(=O)NCCCC(=O)Nc2cccc(/C(C)=N/N=C(N)N)c2)cc1
InChIInChI=1S/C23H30N10O2/c1-14(30-32-22(24)25)16-8-10-17(11-9-16)21(35)28-12-4-7-20(34)29-19-6-3-5-18(13-19)15(2)31-33-23(26)27/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,28,35)(H,29,34)(H4,24,25,32)(H4,26,27,33)/b30-14+,31-15+
InChIKeyKETJBDYXDXURAH-WCZMLVOGSA-N
MW478.56 g/mol
LogP0.83
Rot. Bonds10

About 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide

4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide (PubChem CID 10140542) has the molecular formula C23H30N10O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide
PubChem CID10140542
Molecular FormulaC23H30N10O2
Molecular Weight478.56 g/mol
Exact Mass478.26
IUPAC Name4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide
SMILESC/C(=N\N=C(N)N)c1ccc(C(=O)NCCCC(=O)Nc2cccc(/C(C)=N/N=C(N)N)c2)cc1
InChIInChI=1S/C23H30N10O2/c1-14(30-32-22(24)25)16-8-10-17(11-9-16)21(35)28-12-4-7-20(34)29-19-6-3-5-18(13-19)15(2)31-33-23(26)27/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,28,35)(H,29,34)(H4,24,25,32)(H4,26,27,33)/b30-14+,31-15+
InChIKeyKETJBDYXDXURAH-WCZMLVOGSA-N
XLogP0.83
TPSA211.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
4-(4-benzamidobutanoylamino)benzamide
CID 29374160
N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 90897121
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
N'-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide;N-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N'-(3,5-diacetylphenyl)decanediamide;N,N'-bis(3,5-diacetylphenyl)decanediamide
CID 172953339
3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid
CID 19996407
3-acetamido-N-(3-aminopropyl)benzamide
CID 82335696
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
CID 17196916
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
N-(2-acetamidoethyl)-3-(propanoylamino)benzamide
CID 47265307

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide?
The IUPAC name of 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide (CID 10140542) is 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide is C/C(=N\N=C(N)N)c1ccc(C(=O)NCCCC(=O)Nc2cccc(/C(C)=N/N=C(N)N)c2)cc1.
What is the InChIKey of 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide?
The InChIKey is KETJBDYXDXURAH-WCZMLVOGSA-N. The full InChI is InChI=1S/C23H30N10O2/c1-14(30-32-22(24)25)16-8-10-17(11-9-16)21(35)28-12-4-7-20(34)29-19-6-3-5-18(13-19)15(2)31-33-23(26)27/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,28,35)(H,29,34)(H4,24,25,32)(H4,26,27,33)/b30-14+,31-15+.
What are the key properties of 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide?
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide has a molecular weight of 478.56 g/mol, XLogP of 0.83, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide is sourced from PubChem (CID 10140542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).