4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide

C21H31N7O — CID 144799663

IUPAC4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide
SMILESC/N=C/N=C(\N)c1ccc(CCc2c(C)cccc2N(C)N)c(C)c1.NNC=O
InChIInChI=1S/C20H27N5.CH4N2O/c1-14-6-5-7-19(25(4)22)18(14)11-10-16-8-9-17(12-15(16)2)20(21)24-13-23-3;2-3-1-4/h5-9,12-13H,10-11,22H2,1-4H3,(H2,21,23,24);1H,2H2,(H,3,4)
InChIKeyVOZCLNOZXMTVDI-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.37
Rot. Bonds7

About 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide

4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide (PubChem CID 144799663) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide.

Molecular Properties

Compound Name4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide
PubChem CID144799663
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide
SMILESC/N=C/N=C(\N)c1ccc(CCc2c(C)cccc2N(C)N)c(C)c1.NNC=O
InChIInChI=1S/C20H27N5.CH4N2O/c1-14-6-5-7-19(25(4)22)18(14)11-10-16-8-9-17(12-15(16)2)20(21)24-13-23-3;2-3-1-4/h5-9,12-13H,10-11,22H2,1-4H3,(H2,21,23,24);1H,2H2,(H,3,4)
InChIKeyVOZCLNOZXMTVDI-UHFFFAOYSA-N
XLogP1.37
TPSA135.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide
CID 144820644
1-[3-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]phenyl]-N-methoxy-1-phenylmethanimine;formohydrazide
CID 144834427
formohydrazide;1-[3-methoxy-2-[(2-methyl-4-prop-1-en-2-ylphenoxy)methyl]phenyl]-1-methylhydrazine
CID 144784769
N-amino-N-methylformamide;1-(2-ethyl-3-methylphenyl)-1-methylhydrazine
CID 144780729
4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-N,3-dimethyl-N-phenylaniline;formohydrazide
CID 144784749
1-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]ethanone
CID 134300722
1-[2-[[3-(4-chlorophenyl)-5-methylphenoxy]methyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
CID 144739226
1-[3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144784206
1-[2-[[5-(5-bromo-2-methoxyphenyl)-6-methyl-2-pyridinyl]oxymethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
CID 144784276
1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
CID 144933298
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea
CID 114483056

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide?
The IUPAC name of 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide (CID 144799663) is 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide.
What is the SMILES notation for 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide?
The canonical SMILES for 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide is C/N=C/N=C(\N)c1ccc(CCc2c(C)cccc2N(C)N)c(C)c1.NNC=O.
What is the InChIKey of 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide?
The InChIKey is VOZCLNOZXMTVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5.CH4N2O/c1-14-6-5-7-19(25(4)22)18(14)11-10-16-8-9-17(12-15(16)2)20(21)24-13-23-3;2-3-1-4/h5-9,12-13H,10-11,22H2,1-4H3,(H2,21,23,24);1H,2H2,(H,3,4).
What are the key properties of 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide?
4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide has a molecular weight of 397.53 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide is sourced from PubChem (CID 144799663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).