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

C19H31IN4O3 — CID 111290666

IUPACmethyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-5-20-19(21-14-15(2)18(24)26-4)23-11-9-22(10-12-23)16-7-6-8-17(13-16)25-3;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H,20,21);1H
InChIKeyUKHWBIHCBSGKRN-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.21
Rot. Bonds6

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

methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111290666) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID111290666
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Namemethyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-5-20-19(21-14-15(2)18(24)26-4)23-11-9-22(10-12-23)16-7-6-8-17(13-16)25-3;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H,20,21);1H
InChIKeyUKHWBIHCBSGKRN-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

methyl 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111165026
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-ethyl-4-(3-methoxyphenyl)-N'-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide
CID 111290349
N'-[2-cyclopropyl-2-(dimethylamino)ethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290149
2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111290890
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
methyl 3-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111303317
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111502282
N-ethyl-4-(3-methoxyphenyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290962
methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110956293
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290235
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290433

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111290666) is methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is UKHWBIHCBSGKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-5-20-19(21-14-15(2)18(24)26-4)23-11-9-22(10-12-23)16-7-6-8-17(13-16)25-3;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H,20,21);1H.
What are the key properties of methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111290666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).