3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide

C28H40N4O4 — CID 143060814

IUPAC3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide
SMILESCOc1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(N/C=C(\N)C(=O)NCC(C)(C)C)c2)c1OC
InChIInChI=1S/C28H40N4O4/c1-17-10-11-18(12-21(17)30-15-20(29)26(34)31-16-27(2,3)4)25(33)32-22-13-19(28(5,6)7)14-23(35-8)24(22)36-9/h10-15,30H,16,29H2,1-9H3,(H,31,34)(H,32,33)/b20-15-
InChIKeyMYSNRNRUXNTMTQ-HKWRFOASSA-N
MW496.65 g/mol
LogP4.94
Rot. Bonds8

About 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide

3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide (PubChem CID 143060814) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide
PubChem CID143060814
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Name3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide
SMILESCOc1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(N/C=C(\N)C(=O)NCC(C)(C)C)c2)c1OC
InChIInChI=1S/C28H40N4O4/c1-17-10-11-18(12-21(17)30-15-20(29)26(34)31-16-27(2,3)4)25(33)32-22-13-19(28(5,6)7)14-23(35-8)24(22)36-9/h10-15,30H,16,29H2,1-9H3,(H,31,34)(H,32,33)/b20-15-
InChIKeyMYSNRNRUXNTMTQ-HKWRFOASSA-N
XLogP4.94
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen
CID 143060790
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-aminoethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylaminooxy)phenyl]-4-methylbenzamide
CID 143110744
1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide
CID 11540457
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
3-chloro-4,5-dimethoxy-N-[2-methyl-5-(methylcarbamoyl)phenyl]benzamide
CID 39133027
[1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate
CID 67019998
N-(5-carbamoyl-2-methoxyphenyl)-3,4,5-trimethoxybenzamide
CID 55783058
3-benzamido-N-[(2,3-dimethoxyphenyl)methyl]-4-methylbenzamide
CID 46410283
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
4-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 45428834

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide (CID 143060814) is 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide is COc1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(N/C=C(\N)C(=O)NCC(C)(C)C)c2)c1OC.
What is the InChIKey of 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide?
The InChIKey is MYSNRNRUXNTMTQ-HKWRFOASSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-17-10-11-18(12-21(17)30-15-20(29)26(34)31-16-27(2,3)4)25(33)32-22-13-19(28(5,6)7)14-23(35-8)24(22)36-9/h10-15,30H,16,29H2,1-9H3,(H,31,34)(H,32,33)/b20-15-.
What are the key properties of 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide?
3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide has a molecular weight of 496.65 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 143060814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).