2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

C22H39N5O3 — CID 111010021

IUPAC2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H39N5O3/c1-9-23-22(26(6)16-21(28)27(10-2)11-3)24-15-18(25(4)5)17-12-13-19(29-7)20(14-17)30-8/h12-14,18H,9-11,15-16H2,1-8H3,(H,23,24)
InChIKeyNZXNYBTUASBAAR-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.07
Rot. Bonds11

About 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (PubChem CID 111010021) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
PubChem CID111010021
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H39N5O3/c1-9-23-22(26(6)16-21(28)27(10-2)11-3)24-15-18(25(4)5)17-12-13-19(29-7)20(14-17)30-8/h12-14,18H,9-11,15-16H2,1-8H3,(H,23,24)
InChIKeyNZXNYBTUASBAAR-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.07
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'}

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Related Compounds

2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
N,N-diethyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009895
N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010348
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
CID 110884502
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897138
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235161
2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009969
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946090
methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252647

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (CID 111010021) is 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)N(C)CC(=O)N(CC)CC.
What is the InChIKey of 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The InChIKey is NZXNYBTUASBAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3/c1-9-23-22(26(6)16-21(28)27(10-2)11-3)24-15-18(25(4)5)17-12-13-19(29-7)20(14-17)30-8/h12-14,18H,9-11,15-16H2,1-8H3,(H,23,24).
What are the key properties of 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide has a molecular weight of 421.59 g/mol, XLogP of 2.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 111010021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).