N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane

C22H30N4 — CID 167447359

IUPACN-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane
SMILESC=C(CC)CC.[H]/N=C/c1cc(N/C(=N/C)c2ccccc2C)ccc1N
InChIInChI=1S/C16H18N4.C6H12/c1-11-5-3-4-6-14(11)16(19-2)20-13-7-8-15(18)12(9-13)10-17;1-4-6(3)5-2/h3-10,17H,18H2,1-2H3,(H,19,20);3-5H2,1-2H3/b17-10+;
InChIKeyBKJOMNHEOYXCSY-LZMXEPDESA-N
MW350.51 g/mol
LogP5.43
Rot. Bonds5

About N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane

N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane (PubChem CID 167447359) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane.

Molecular Properties

Compound NameN-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane
PubChem CID167447359
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC NameN-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane
SMILESC=C(CC)CC.[H]/N=C/c1cc(N/C(=N/C)c2ccccc2C)ccc1N
InChIInChI=1S/C16H18N4.C6H12/c1-11-5-3-4-6-14(11)16(19-2)20-13-7-8-15(18)12(9-13)10-17;1-4-6(3)5-2/h3-10,17H,18H2,1-2H3,(H,19,20);3-5H2,1-2H3/b17-10+;
InChIKeyBKJOMNHEOYXCSY-LZMXEPDESA-N
XLogP5.43
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline
CID 167446707
phenyl N-(4-amino-3-methanimidoylphenyl)carbamate
CID 167447123
N-(4-amino-3-methanimidoylphenyl)-4-tert-butylbenzamide
CID 142973995
4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
CID 142270818
(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
CID 167446892
N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 88885706
ethane;2-methanimidoylbenzene-1,4-diamine
CID 143170721
(Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide
CID 167297944
ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate
CID 143847601
2-methanimidoyl-4-(4-methylphenyl)aniline
CID 145157204
4-amino-N-(3,4-dichlorophenyl)-3-methanimidoylbenzamide
CID 129089974
4-N-cyclohexyl-2-methanimidoylbenzene-1,4-diamine
CID 88581989

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane?
The IUPAC name of N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane (CID 167447359) is N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane.
What is the SMILES notation for N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane?
The canonical SMILES for N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane is C=C(CC)CC.[H]/N=C/c1cc(N/C(=N/C)c2ccccc2C)ccc1N.
What is the InChIKey of N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane?
The InChIKey is BKJOMNHEOYXCSY-LZMXEPDESA-N. The full InChI is InChI=1S/C16H18N4.C6H12/c1-11-5-3-4-6-14(11)16(19-2)20-13-7-8-15(18)12(9-13)10-17;1-4-6(3)5-2/h3-10,17H,18H2,1-2H3,(H,19,20);3-5H2,1-2H3/b17-10+;.
What are the key properties of N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane?
N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane has a molecular weight of 350.51 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane is sourced from PubChem (CID 167447359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).