2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C25H31F3N6O3 — CID 136648956

IUPAC2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C25H31F3N6O3/c1-15(2)18-12-19(21(36)13-20(18)35)22(29)34(23(30)24(37)31-14-25(26,27)28)17-6-4-16(5-7-17)33-10-8-32(3)9-11-33/h4-7,12-13,15,29-30,35-36H,8-11,14H2,1-3H3,(H,31,37)/b29-22+,30-23+
InChIKeyONPFSGCOEQDQNN-KBWMUOTDSA-N
MW520.56 g/mol
LogP3.46
Rot. Bonds5

About 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 136648956) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID136648956
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC Name2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C25H31F3N6O3/c1-15(2)18-12-19(21(36)13-20(18)35)22(29)34(23(30)24(37)31-14-25(26,27)28)17-6-4-16(5-7-17)33-10-8-32(3)9-11-33/h4-7,12-13,15,29-30,35-36H,8-11,14H2,1-3H3,(H,31,37)/b29-22+,30-23+
InChIKeyONPFSGCOEQDQNN-KBWMUOTDSA-N
XLogP3.46
TPSA126.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide
CID 137127982
2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 143939850
4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine
CID 142606011
N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide
CID 136652605
(2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 136948597
(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 143655111
N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
CID 155064571
2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 167010787
N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide
CID 177202135
N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide
CID 167018945
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552418
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 136648956) is 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ONPFSGCOEQDQNN-KBWMUOTDSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-15(2)18-12-19(21(36)13-20(18)35)22(29)34(23(30)24(37)31-14-25(26,27)28)17-6-4-16(5-7-17)33-10-8-32(3)9-11-33/h4-7,12-13,15,29-30,35-36H,8-11,14H2,1-3H3,(H,31,37)/b29-22+,30-23+.
What are the key properties of 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 520.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 136648956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).