3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide

C22H31N5O3 — CID 143110744

IUPAC3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide
SMILESCNOc1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(N(N)/C=C\N)c2)c1OC
InChIInChI=1S/C22H31N5O3/c1-14-7-8-15(11-18(14)27(24)10-9-23)21(28)26-17-12-16(22(2,3)4)13-19(30-25-5)20(17)29-6/h7-13,25H,23-24H2,1-6H3,(H,26,28)/b10-9-
InChIKeyBXIWIQGMGQZHSE-KTKRTIGZSA-N
MW413.52 g/mol
LogP3.18
Rot. Bonds7

About 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide

3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide (PubChem CID 143110744) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide
PubChem CID143110744
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide
SMILESCNOc1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(N(N)/C=C\N)c2)c1OC
InChIInChI=1S/C22H31N5O3/c1-14-7-8-15(11-18(14)27(24)10-9-23)21(28)26-17-12-16(22(2,3)4)13-19(30-25-5)20(17)29-6/h7-13,25H,23-24H2,1-6H3,(H,26,28)/b10-9-
InChIKeyBXIWIQGMGQZHSE-KTKRTIGZSA-N
XLogP3.18
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[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-[(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-2-pyridin-2-ylethenyl)amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 163460928
3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110785
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-(1,3-thiazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110619
[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium
CID 163795332
3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene
CID 142903865
3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide
CID 143060814
3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110808

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide (CID 143110744) is 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide is CNOc1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(N(N)/C=C\N)c2)c1OC.
What is the InChIKey of 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide?
The InChIKey is BXIWIQGMGQZHSE-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14-7-8-15(11-18(14)27(24)10-9-23)21(28)26-17-12-16(22(2,3)4)13-19(30-25-5)20(17)29-6/h7-13,25H,23-24H2,1-6H3,(H,26,28)/b10-9-.
What are the key properties of 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide?
3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide is sourced from PubChem (CID 143110744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).