N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide

C32H47N7O3 — CID 167018945

IUPACN-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(CC)c(O)cc1OC)c1ccc(CN2CCN(CC3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C32H47N7O3/c1-5-25-19-27(29(42-4)20-28(25)40)30(33)39(31(34)32(41)35-6-2)26-9-7-23(8-10-26)21-37-15-17-38(18-16-37)22-24-11-13-36(3)14-12-24/h7-10,19-20,24,33-34,40H,5-6,11-18,21-22H2,1-4H3,(H,35,41)/b33-30+,34-31+
InChIKeyXCOFWQJCQBZPQA-MWAULZJESA-N
MW577.77 g/mol
LogP3.37
Rot. Bonds9

About N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide

N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide (PubChem CID 167018945) has the molecular formula C32H47N7O3 and a molecular weight of 577.77 g/mol. Its IUPAC name is N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide.

Molecular Properties

Compound NameN-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide
PubChem CID167018945
Molecular FormulaC32H47N7O3
Molecular Weight577.77 g/mol
Exact Mass577.37
IUPAC NameN-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(CC)c(O)cc1OC)c1ccc(CN2CCN(CC3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C32H47N7O3/c1-5-25-19-27(29(42-4)20-28(25)40)30(33)39(31(34)32(41)35-6-2)26-9-7-23(8-10-26)21-37-15-17-38(18-16-37)22-24-11-13-36(3)14-12-24/h7-10,19-20,24,33-34,40H,5-6,11-18,21-22H2,1-4H3,(H,35,41)/b33-30+,34-31+
InChIKeyXCOFWQJCQBZPQA-MWAULZJESA-N
XLogP3.37
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide
CID 167018889
2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 143939850
2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide
CID 137127982
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
N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 135924280
N-(4-ethylphenyl)-N-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42858416
4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide
CID 144840285
4-[(4-ethylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790895
N-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 84746066
N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide
CID 176679791

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide?
The IUPAC name of 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) is N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide.
What is the SMILES notation for N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide?
The canonical SMILES for N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide is [H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(CC)c(O)cc1OC)c1ccc(CN2CCN(CC3CCN(C)CC3)CC2)cc1.
What is the InChIKey of N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide?
The InChIKey is XCOFWQJCQBZPQA-MWAULZJESA-N. The full InChI is InChI=1S/C32H47N7O3/c1-5-25-19-27(29(42-4)20-28(25)40)30(33)39(31(34)32(41)35-6-2)26-9-7-23(8-10-26)21-37-15-17-38(18-16-37)22-24-11-13-36(3)14-12-24/h7-10,19-20,24,33-34,40H,5-6,11-18,21-22H2,1-4H3,(H,35,41)/b33-30+,34-31+.
What are the key properties of N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide?
N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide has a molecular weight of 577.77 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide is sourced from PubChem (CID 167018945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).