3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide

C31H47N7O2 — CID 89209727

IUPAC3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide
SMILESC=C(/C=N\NC)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(CN(C)CC(C)C)c(OC)c(C(C)(C)C)c2)ccc1C
InChIInChI=1S/C31H47N7O2/c1-20(2)17-37(9)18-24-13-25(15-26(29(24)40-10)31(5,6)7)36-30(39)23-12-11-21(3)28(14-23)38(33)19-27(32)22(4)16-35-34-8/h11-16,19-20,34H,4,17-18,32-33H2,1-3,5-10H3,(H,36,39)/b27-19-,35-16-
InChIKeyAHYNHLUJRAVAKQ-YWYAJQSKSA-N
MW549.76 g/mol
LogP4.88
Rot. Bonds12

About 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide

3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide (PubChem CID 89209727) has the molecular formula C31H47N7O2 and a molecular weight of 549.76 g/mol. Its IUPAC name is 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide
PubChem CID89209727
Molecular FormulaC31H47N7O2
Molecular Weight549.76 g/mol
Exact Mass549.38
IUPAC Name3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide
SMILESC=C(/C=N\NC)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(CN(C)CC(C)C)c(OC)c(C(C)(C)C)c2)ccc1C
InChIInChI=1S/C31H47N7O2/c1-20(2)17-37(9)18-24-13-25(15-26(29(24)40-10)31(5,6)7)36-30(39)23-12-11-21(3)28(14-23)38(33)19-27(32)22(4)16-35-34-8/h11-16,19-20,34H,4,17-18,32-33H2,1-3,5-10H3,(H,36,39)/b27-19-,35-16-
InChIKeyAHYNHLUJRAVAKQ-YWYAJQSKSA-N
XLogP4.88
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide
CID 176528782
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-[[(3E,5Z)-octa-3,5,7-trien-2-yl]amino]-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 142903799
3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110708
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-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 142903953
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
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-[(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-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide
CID 143110744
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

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide?
The IUPAC name of 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide (CID 89209727) is 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide is C=C(/C=N\NC)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(CN(C)CC(C)C)c(OC)c(C(C)(C)C)c2)ccc1C.
What is the InChIKey of 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide?
The InChIKey is AHYNHLUJRAVAKQ-YWYAJQSKSA-N. The full InChI is InChI=1S/C31H47N7O2/c1-20(2)17-37(9)18-24-13-25(15-26(29(24)40-10)31(5,6)7)36-30(39)23-12-11-21(3)28(14-23)38(33)19-27(32)22(4)16-35-34-8/h11-16,19-20,34H,4,17-18,32-33H2,1-3,5-10H3,(H,36,39)/b27-19-,35-16-.
What are the key properties of 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide?
3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide has a molecular weight of 549.76 g/mol, XLogP of 4.88, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(1Z)-2-amino-3-[(Z)-(methylhydrazinylidene)methyl]buta-1,3-dienyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 89209727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).