2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide

C25H34N6O3 — CID 143939850

IUPAC2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(N2CCN(CC)CC2)cc1
InChIInChI=1S/C25H34N6O3/c1-5-29-10-12-30(13-11-29)17-6-8-18(9-7-17)31(24(27)25(28)33)23(26)20-14-19(16(2)3)22(34-4)15-21(20)32/h6-9,14-16,26-27,32H,5,10-13H2,1-4H3,(H2,28,33)/b26-23+,27-24+
InChIKeyZHMWKMKPBRZDRA-LSBUKLHESA-N
MW466.59 g/mol
LogP2.96
Rot. Bonds6

About 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide

2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide (PubChem CID 143939850) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
PubChem CID143939850
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(N2CCN(CC)CC2)cc1
InChIInChI=1S/C25H34N6O3/c1-5-29-10-12-30(13-11-29)17-6-8-18(9-7-17)31(24(27)25(28)33)23(26)20-14-19(16(2)3)22(34-4)15-21(20)32/h6-9,14-16,26-27,32H,5,10-13H2,1-4H3,(H2,28,33)/b26-23+,27-24+
InChIKeyZHMWKMKPBRZDRA-LSBUKLHESA-N
XLogP2.96
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.96
H-Bond Donors ≤ 54
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-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136648956
N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
CID 143939976
2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide
CID 136631609
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
2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide
CID 137127982
(4-ethylpiperazin-1-yl)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 95970589
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
N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
CID 155064571
1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea
CID 167018759
4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine
CID 142606011
1-(3-methoxy-4-propan-2-ylphenyl)-4-propylpiperazine
CID 176934846
2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 167011291

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide?
The IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide (CID 143939850) is 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide.
What is the SMILES notation for 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide?
The canonical SMILES for 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide is [H]/N=C(\C(N)=O)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(N2CCN(CC)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide?
The InChIKey is ZHMWKMKPBRZDRA-LSBUKLHESA-N. The full InChI is InChI=1S/C25H34N6O3/c1-5-29-10-12-30(13-11-29)17-6-8-18(9-7-17)31(24(27)25(28)33)23(26)20-14-19(16(2)3)22(34-4)15-21(20)32/h6-9,14-16,26-27,32H,5,10-13H2,1-4H3,(H2,28,33)/b26-23+,27-24+.
What are the key properties of 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide?
2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide has a molecular weight of 466.59 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide is sourced from PubChem (CID 143939850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).