methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C24H41IN4O4 — CID 111254986

IUPACmethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCN(CC)CC)c(OC)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C24H40N4O4.HI/c1-6-25-24(28-13-11-20(12-14-28)23(29)31-5)26-18-19-9-10-21(22(17-19)30-4)32-16-15-27(7-2)8-3;/h9-10,17,20H,6-8,11-16,18H2,1-5H3,(H,25,26);1H
InChIKeyNMDAVMCPBMHLGY-UHFFFAOYSA-N
MW576.52 g/mol
LogP3.38
Rot. Bonds11

About methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254986) has the molecular formula C24H41IN4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254986
Molecular FormulaC24H41IN4O4
Molecular Weight576.52 g/mol
Exact Mass576.22
IUPAC Namemethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCN(CC)CC)c(OC)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C24H40N4O4.HI/c1-6-25-24(28-13-11-20(12-14-28)23(29)31-5)26-18-19-9-10-21(22(17-19)30-4)32-16-15-27(7-2)8-3;/h9-10,17,20H,6-8,11-16,18H2,1-5H3,(H,25,26);1H
InChIKeyNMDAVMCPBMHLGY-UHFFFAOYSA-N
XLogP3.38
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254517
ethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154913
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111209969
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254986) is methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(OCCN(CC)CC)c(OC)c1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is NMDAVMCPBMHLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4.HI/c1-6-25-24(28-13-11-20(12-14-28)23(29)31-5)26-18-19-9-10-21(22(17-19)30-4)32-16-15-27(7-2)8-3;/h9-10,17,20H,6-8,11-16,18H2,1-5H3,(H,25,26);1H.
What are the key properties of methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 576.52 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).