2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C24H34IN5O3 — CID 111290890

IUPAC2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C24H33N5O3.HI/c1-4-25-24(27-18-23(30)26-17-19-8-10-21(31-2)11-9-19)29-14-12-28(13-15-29)20-6-5-7-22(16-20)32-3;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,25,27)(H,26,30);1H
InChIKeyPDQDQZSVFBAKOB-UHFFFAOYSA-N
MW567.47 g/mol
LogP2.73
Rot. Bonds8

About 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111290890) has the molecular formula C24H34IN5O3 and a molecular weight of 567.47 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111290890
Molecular FormulaC24H34IN5O3
Molecular Weight567.47 g/mol
Exact Mass567.17
IUPAC Name2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C24H33N5O3.HI/c1-4-25-24(27-18-23(30)26-17-19-8-10-21(31-2)11-9-19)29-14-12-28(13-15-29)20-6-5-7-22(16-20)32-3;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,25,27)(H,26,30);1H
InChIKeyPDQDQZSVFBAKOB-UHFFFAOYSA-N
XLogP2.73
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164794
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110959630
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-ethyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111289950
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111290666
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109377813
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290087
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
N-[[4-(methoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111289968

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111290890) is 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is PDQDQZSVFBAKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3.HI/c1-4-25-24(27-18-23(30)26-17-19-8-10-21(31-2)11-9-19)29-14-12-28(13-15-29)20-6-5-7-22(16-20)32-3;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,25,27)(H,26,30);1H.
What are the key properties of 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 567.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111290890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).