N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

C20H38IN7O2 — CID 110020636

IUPACN,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CC1CCCCO1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C20H37N7O2.HI/c1-5-18-24-23-16-27(18)12-11-21-20(22-14-17-10-8-9-13-29-17)25(4)15-19(28)26(6-2)7-3;/h16-17H,5-15H2,1-4H3,(H,21,22);1H
InChIKeyDLZWTTOEANZHAE-UHFFFAOYSA-N
MW535.48 g/mol
LogP1.77
Rot. Bonds10

About N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 110020636) has the molecular formula C20H38IN7O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID110020636
Molecular FormulaC20H38IN7O2
Molecular Weight535.48 g/mol
Exact Mass535.21
IUPAC NameN,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CC1CCCCO1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C20H37N7O2.HI/c1-5-18-24-23-16-27(18)12-11-21-20(22-14-17-10-8-9-13-29-17)25(4)15-19(28)26(6-2)7-3;/h16-17H,5-15H2,1-4H3,(H,21,22);1H
InChIKeyDLZWTTOEANZHAE-UHFFFAOYSA-N
XLogP1.77
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 51.77
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'}

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Related Compounds

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110021149
2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111510044
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110020531
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111698723
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110020545
1-[1-(2-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020991
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110021014
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111511127

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 110020636) is N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is CCc1nncn1CCN/C(=N\CC1CCCCO1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is DLZWTTOEANZHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O2.HI/c1-5-18-24-23-16-27(18)12-11-21-20(22-14-17-10-8-9-13-29-17)25(4)15-19(28)26(6-2)7-3;/h16-17H,5-15H2,1-4H3,(H,21,22);1H.
What are the key properties of N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 535.48 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 110020636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).