3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide

C26H36N4O2 — CID 143110891

IUPAC3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
SMILESC=C(C)C/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(C)c2OC)ccc1C
InChIInChI=1S/C26H36N4O2/c1-16(2)11-21(27)15-30(28)23-13-19(10-9-17(23)3)25(31)29-22-14-20(26(5,6)7)12-18(4)24(22)32-8/h9-10,12-15H,1,11,27-28H2,2-8H3,(H,29,31)/b21-15-
InChIKeyYOEOTRZWZIATNM-QNGOZBTKSA-N
MW436.60 g/mol
LogP5.31
Rot. Bonds7

About 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide

3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide (PubChem CID 143110891) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
PubChem CID143110891
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
SMILESC=C(C)C/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(C)c2OC)ccc1C
InChIInChI=1S/C26H36N4O2/c1-16(2)11-21(27)15-30(28)23-13-19(10-9-17(23)3)25(31)29-22-14-20(26(5,6)7)12-18(4)24(22)32-8/h9-10,12-15H,1,11,27-28H2,2-8H3,(H,29,31)/b21-15-
InChIKeyYOEOTRZWZIATNM-QNGOZBTKSA-N
XLogP5.31
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(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-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110866
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-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110785
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-[(Z)-2-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide
CID 143110744
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-[[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide?
The IUPAC name of 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide (CID 143110891) is 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide is C=C(C)C/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(C)c2OC)ccc1C.
What is the InChIKey of 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide?
The InChIKey is YOEOTRZWZIATNM-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-16(2)11-21(27)15-30(28)23-13-19(10-9-17(23)3)25(31)29-22-14-20(26(5,6)7)12-18(4)24(22)32-8/h9-10,12-15H,1,11,27-28H2,2-8H3,(H,29,31)/b21-15-.
What are the key properties of 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide?
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide is sourced from PubChem (CID 143110891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).