2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane

C24H34N6 — CID 162431282

IUPAC2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane
SMILESC.[H]/N=C(\N)c1cc([C@H](Nc2ccc(N)c(/C(C)=N/[H])c2)C2CC=CCC2C)ccc1N
InChIInChI=1S/C23H30N6.CH4/c1-13-5-3-4-6-17(13)22(15-7-9-21(26)19(11-15)23(27)28)29-16-8-10-20(25)18(12-16)14(2)24;/h3-4,7-13,17,22,24,29H,5-6,25-26H2,1-2H3,(H3,27,28);1H4/b24-14+;/t13?,17?,22-;/m0./s1
InChIKeyFOEMKBOIFOSJTB-ZLJJXKJPSA-N
MW406.58 g/mol
LogP4.91
Rot. Bonds6

About 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane

2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane (PubChem CID 162431282) has the molecular formula C24H34N6 and a molecular weight of 406.58 g/mol. Its IUPAC name is 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane.

Molecular Properties

Compound Name2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane
PubChem CID162431282
Molecular FormulaC24H34N6
Molecular Weight406.58 g/mol
Exact Mass406.28
IUPAC Name2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane
SMILESC.[H]/N=C(\N)c1cc([C@H](Nc2ccc(N)c(/C(C)=N/[H])c2)C2CC=CCC2C)ccc1N
InChIInChI=1S/C23H30N6.CH4/c1-13-5-3-4-6-17(13)22(15-7-9-21(26)19(11-15)23(27)28)29-16-8-10-20(25)18(12-16)14(2)24;/h3-4,7-13,17,22,24,29H,5-6,25-26H2,1-2H3,(H3,27,28);1H4/b24-14+;/t13?,17?,22-;/m0./s1
InChIKeyFOEMKBOIFOSJTB-ZLJJXKJPSA-N
XLogP4.91
TPSA137.79 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 54.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-ethanimidoylphenyl)-2-cyclopropyl-2-phenylacetamide
CID 134567027
2-ethanimidoyl-4-[methoxy(phenyl)methyl]aniline
CID 134566967
1-(4-amino-3-ethanimidoylanilino)-2,3-dihydro-1H-indene-5-carbonitrile
CID 166728056
5-(4-amino-3-ethanimidoylanilino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850754
2-chloro-4-(propan-2-ylamino)benzenecarboximidamide
CID 62946876
4-amino-3-carbamimidoylbenzoic acid
CID 155053742
1-[2-amino-5-(1-cyclopentylethylamino)phenyl]ethanone
CID 104612853
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
N-(4-amino-3-ethanimidoylphenyl)-5-cyano-3-prop-1-en-2-ylpyridine-2-carboxamide
CID 155482411
6-bromo-4-ethanimidoylpyridin-3-amine
CID 143774873
2-[3-(4-amino-3-ethanimidoylphenyl)-5-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]benzamide
CID 145192856

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane?
The IUPAC name of 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane (CID 162431282) is 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane.
What is the SMILES notation for 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane?
The canonical SMILES for 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane is C.[H]/N=C(\N)c1cc([C@H](Nc2ccc(N)c(/C(C)=N/[H])c2)C2CC=CCC2C)ccc1N.
What is the InChIKey of 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane?
The InChIKey is FOEMKBOIFOSJTB-ZLJJXKJPSA-N. The full InChI is InChI=1S/C23H30N6.CH4/c1-13-5-3-4-6-17(13)22(15-7-9-21(26)19(11-15)23(27)28)29-16-8-10-20(25)18(12-16)14(2)24;/h3-4,7-13,17,22,24,29H,5-6,25-26H2,1-2H3,(H3,27,28);1H4/b24-14+;/t13?,17?,22-;/m0./s1.
What are the key properties of 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane?
2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane has a molecular weight of 406.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(R)-(4-amino-3-ethanimidoylanilino)-(6-methylcyclohex-3-en-1-yl)methyl]benzenecarboximidamide;methane is sourced from PubChem (CID 162431282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).