N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide

C22H37IN4O3 — CID 111290122

IUPACN-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C22H36N4O3.HI/c1-3-23-22(24-10-6-15-28-18-21-9-5-16-29-21)26-13-11-25(12-14-26)19-7-4-8-20(17-19)27-2;/h4,7-8,17,21H,3,5-6,9-16,18H2,1-2H3,(H,23,24);1H
InChIKeyZCOJJKJERAHUCJ-UHFFFAOYSA-N
MW532.47 g/mol
LogP2.99
Rot. Bonds9

About N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111290122) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111290122
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC NameN-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C22H36N4O3.HI/c1-3-23-22(24-10-6-15-28-18-21-9-5-16-29-21)26-13-11-25(12-14-26)19-7-4-8-20(17-19)27-2;/h4,7-8,17,21H,3,5-6,9-16,18H2,1-2H3,(H,23,24);1H
InChIKeyZCOJJKJERAHUCJ-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111303041
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450300
N-ethyl-4-(3-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111290767
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111725657
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111300561
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409645
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263222
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290433
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132732

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111290122) is N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZCOJJKJERAHUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-3-23-22(24-10-6-15-28-18-21-9-5-16-29-21)26-13-11-25(12-14-26)19-7-4-8-20(17-19)27-2;/h4,7-8,17,21H,3,5-6,9-16,18H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).