N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide

C13H20N6O — CID 168602615

IUPACN-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C13H20N6O/c1-8(2)7-11(20)17-9-5-3-4-6-10(9)18-13(16)19-12(14)15/h3-6,8H,7H2,1-2H3,(H,17,20)(H6,14,15,16,18,19)
InChIKeyQJIWOUMOPSVMHR-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.89
Rot. Bonds4

About N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide

N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide (PubChem CID 168602615) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide
PubChem CID168602615
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC NameN-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C13H20N6O/c1-8(2)7-11(20)17-9-5-3-4-6-10(9)18-13(16)19-12(14)15/h3-6,8H,7H2,1-2H3,(H,17,20)(H6,14,15,16,18,19)
InChIKeyQJIWOUMOPSVMHR-UHFFFAOYSA-N
XLogP0.89
TPSA131.88 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-isocyanatophenyl)-3-methylbutanamide
CID 169352902
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-methylbutanamide
CID 24702530
1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine
CID 168602691
N-(3-acetamido-2-methylphenyl)-3-methylbutanamide
CID 39975961
N-(2-ethoxyphenyl)-3-methylbutanamide
CID 849236
N-(2-amino-4,5-dimethylphenyl)-3-methylbutanamide
CID 28691546
N-(2-butoxyphenyl)-3-methylbutanamide
CID 19204184
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid
CID 176527766
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]benzamide
CID 78814473
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide (CID 168602615) is N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccccc1/N=C(\N)N=C(N)N.
What is the InChIKey of N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide?
The InChIKey is QJIWOUMOPSVMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-8(2)7-11(20)17-9-5-3-4-6-10(9)18-13(16)19-12(14)15/h3-6,8H,7H2,1-2H3,(H,17,20)(H6,14,15,16,18,19).
What are the key properties of N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide?
N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide has a molecular weight of 276.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 168602615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).