N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide

C23H37N7O2 — CID 111514468

IUPACN'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H37N7O2/c1-4-22-27-26-19-30(22)12-11-25-23(24-10-7-17-32-5-2)29-15-13-28(14-16-29)20-8-6-9-21(18-20)31-3/h6,8-9,18-19H,4-5,7,10-17H2,1-3H3,(H,24,25)
InChIKeyAQRVLIYEZWVQPB-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.04
Rot. Bonds11

About N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide

N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111514468) has the molecular formula C23H37N7O2 and a molecular weight of 443.60 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111514468
Molecular FormulaC23H37N7O2
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC NameN'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H37N7O2/c1-4-22-27-26-19-30(22)12-11-25-23(24-10-7-17-32-5-2)29-15-13-28(14-16-29)20-8-6-9-21(18-20)31-3/h6,8-9,18-19H,4-5,7,10-17H2,1-3H3,(H,24,25)
InChIKeyAQRVLIYEZWVQPB-UHFFFAOYSA-N
XLogP2.04
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111511835
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111513426
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495265
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492940
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111493520
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111290289
N-(3-butoxypropyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290269

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide (CID 111514468) is N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide is CCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is AQRVLIYEZWVQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2/c1-4-22-27-26-19-30(22)12-11-25-23(24-10-7-17-32-5-2)29-15-13-28(14-16-29)20-8-6-9-21(18-20)31-3/h6,8-9,18-19H,4-5,7,10-17H2,1-3H3,(H,24,25).
What are the key properties of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 443.60 g/mol, XLogP of 2.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111514468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).