3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide

C28H37N6O2+ — CID 143110669

IUPAC3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2c[nH]c(C3CC3)[n+]2C)c1
InChIInChI=1S/C28H36N6O2/c1-17-7-8-19(27(35)32-22-14-20(28(2,3)4)11-12-25(22)36-6)13-23(17)34(30)16-21(29)24-15-31-26(33(24)5)18-9-10-18/h7-8,11-16,18H,9-10,29-30H2,1-6H3,(H,32,35)/p+1/b21-16-
InChIKeyHBJLALGESSUQTB-PGMHBOJBSA-O
MW489.64 g/mol
LogP4.22
Rot. Bonds7

About 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide (PubChem CID 143110669) has the molecular formula C28H37N6O2+ and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
PubChem CID143110669
Molecular FormulaC28H37N6O2+
Molecular Weight489.64 g/mol
Exact Mass489.30
IUPAC Name3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2c[nH]c(C3CC3)[n+]2C)c1
InChIInChI=1S/C28H36N6O2/c1-17-7-8-19(27(35)32-22-14-20(28(2,3)4)11-12-25(22)36-6)13-23(17)34(30)16-21(29)24-15-31-26(33(24)5)18-9-10-18/h7-8,11-16,18H,9-10,29-30H2,1-6H3,(H,32,35)/p+1/b21-16-
InChIKeyHBJLALGESSUQTB-PGMHBOJBSA-O
XLogP4.22
TPSA113.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110859
3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110641
CID 143110873
CID 143110873
3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110718
3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
CID 146846707
3-[amino-[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
CID 142903831
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
3-[amino-(2-amino-2-pyridin-2-ylethenyl)amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 163460928
3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110866
3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110739
3-[amino-[(Z)-2-amino-2-(1,3-thiazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110619
3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide
CID 143110744

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide (CID 143110669) is 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2c[nH]c(C3CC3)[n+]2C)c1.
What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide?
The InChIKey is HBJLALGESSUQTB-PGMHBOJBSA-O. The full InChI is InChI=1S/C28H36N6O2/c1-17-7-8-19(27(35)32-22-14-20(28(2,3)4)11-12-25(22)36-6)13-23(17)34(30)16-21(29)24-15-31-26(33(24)5)18-9-10-18/h7-8,11-16,18H,9-10,29-30H2,1-6H3,(H,32,35)/p+1/b21-16-.
What are the key properties of 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide?
3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide has a molecular weight of 489.64 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 143110669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).