5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide

C28H38N6O3 — CID 143943049

IUPAC5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
SMILESC=C(C(=O)NCC)/C(=C\N(C)C(C)(C)C)NC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC)nc2)c1
InChIInChI=1S/C28H38N6O3/c1-9-29-25(35)19(4)24(17-34(8)28(5,6)7)33-27(37)32-21-13-11-18(3)22(15-21)20-12-14-23(31-16-20)26(36)30-10-2/h11-17H,4,9-10H2,1-3,5-8H3,(H,29,35)(H,30,36)(H2,32,33,37)/b24-17+
InChIKeyFZYIPFTYCIOCRP-JJIBRWJFSA-N
MW506.65 g/mol
LogP4.19
Rot. Bonds9

About 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide

5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide (PubChem CID 143943049) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
PubChem CID143943049
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
SMILESC=C(C(=O)NCC)/C(=C\N(C)C(C)(C)C)NC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC)nc2)c1
InChIInChI=1S/C28H38N6O3/c1-9-29-25(35)19(4)24(17-34(8)28(5,6)7)33-27(37)32-21-13-11-18(3)22(15-21)20-12-14-23(31-16-20)26(36)30-10-2/h11-17H,4,9-10H2,1-3,5-8H3,(H,29,35)(H,30,36)(H2,32,33,37)/b24-17+
InChIKeyFZYIPFTYCIOCRP-JJIBRWJFSA-N
XLogP4.19
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
CID 90937979
5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
CID 59190605
N-(4-bromo-3-methylphenyl)-5-[2-(dimethylamino)ethylamino]pyridine-2-carboxamide
CID 109185609
N-ethyl-5-(4-methoxyphenyl)pyridine-2-carboxamide
CID 174990396
N-(2,5-dimethylphenyl)-5-(ethylamino)pyridine-2-carboxamide
CID 104639934
5-(ethylamino)-N-[2-(2-methylphenyl)ethyl]pyridine-2-carboxamide
CID 104641754
3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
4-[5-(ethylcarbamoyl)-2-methylphenyl]benzoic acid
CID 86221983
N-ethyl-5-(4-fluorophenyl)pyridine-2-carboxamide;fluorobenzene
CID 174988717
5-[2-(dimethylamino)ethylamino]-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109185535
[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea
CID 91251778
3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89236088

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?
The IUPAC name of 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide (CID 143943049) is 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide is C=C(C(=O)NCC)/C(=C\N(C)C(C)(C)C)NC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC)nc2)c1.
What is the InChIKey of 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?
The InChIKey is FZYIPFTYCIOCRP-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-9-29-25(35)19(4)24(17-34(8)28(5,6)7)33-27(37)32-21-13-11-18(3)22(15-21)20-12-14-23(31-16-20)26(36)30-10-2/h11-17H,4,9-10H2,1-3,5-8H3,(H,29,35)(H,30,36)(H2,32,33,37)/b24-17+.
What are the key properties of 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?
5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(1E)-1-[tert-butyl(methyl)amino]-3-(ethylcarbamoyl)buta-1,3-dien-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 143943049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).