4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide

C27H37N5O4 — CID 144840285

IUPAC4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)NC(C)CC(C)C)cc1
InChIInChI=1S/C27H37N5O4/c1-7-30-27(36)25(29)32(24(28)21-13-20(16(4)5)22(33)14-23(21)34)19-10-8-18(9-11-19)26(35)31-17(6)12-15(2)3/h8-11,13-17,28-29,33-34H,7,12H2,1-6H3,(H,30,36)(H,31,35)/b28-24+,29-25+
InChIKeyKKXGUKAYWHFQIK-NLLYGJECSA-N
MW495.62 g/mol
LogP4.33
Rot. Bonds8

About 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide

4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide (PubChem CID 144840285) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide
PubChem CID144840285
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)NC(C)CC(C)C)cc1
InChIInChI=1S/C27H37N5O4/c1-7-30-27(36)25(29)32(24(28)21-13-20(16(4)5)22(33)14-23(21)34)19-10-8-18(9-11-19)26(35)31-17(6)12-15(2)3/h8-11,13-17,28-29,33-34H,7,12H2,1-6H3,(H,30,36)(H,31,35)/b28-24+,29-25+
InChIKeyKKXGUKAYWHFQIK-NLLYGJECSA-N
XLogP4.33
TPSA149.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 54.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Hdac/hsp90-IN-3
CID 163408819
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 168269410
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(methylamino)-8-oxooctyl]benzamide
CID 168271459
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
CID 168285180
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
CID 168285722
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 168286890
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
CID 168288982
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 168290136
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 168294302
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
CID 168294982
N-(4-fluorophenyl)-2,4-dihydroxy-N-[2-(methylamino)-2-oxoethyl]-5-propan-2-ylbenzamide
CID 59382277
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
CID 89098339

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide?
The IUPAC name of 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide (CID 144840285) is 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide.
What is the SMILES notation for 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide?
The canonical SMILES for 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide is [H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)NC(C)CC(C)C)cc1.
What is the InChIKey of 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide?
The InChIKey is KKXGUKAYWHFQIK-NLLYGJECSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-7-30-27(36)25(29)32(24(28)21-13-20(16(4)5)22(33)14-23(21)34)19-10-8-18(9-11-19)26(35)31-17(6)12-15(2)3/h8-11,13-17,28-29,33-34H,7,12H2,1-6H3,(H,30,36)(H,31,35)/b28-24+,29-25+.
What are the key properties of 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide?
4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide has a molecular weight of 495.62 g/mol, XLogP of 4.33, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide is sourced from PubChem (CID 144840285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).