N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide

C18H28N4O4 — CID 111365173

IUPACN,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESC=CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)N(C)C
InChIInChI=1S/C18H28N4O4/c1-7-8-19-18(21-12-16(23)22(2)3)20-11-13-9-14(24-4)17(26-6)15(10-13)25-5/h7,9-10H,1,8,11-12H2,2-6H3,(H2,19,20,21)
InChIKeyVUECOZLDXGBWEX-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.02
Rot. Bonds9

About N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111365173) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111365173
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC NameN,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESC=CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)N(C)C
InChIInChI=1S/C18H28N4O4/c1-7-8-19-18(21-12-16(23)22(2)3)20-11-13-9-14(24-4)17(26-6)15(10-13)25-5/h7,9-10H,1,8,11-12H2,2-6H3,(H2,19,20,21)
InChIKeyVUECOZLDXGBWEX-UHFFFAOYSA-N
XLogP1.02
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111365504
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111777522
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842567
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045376
2-(prop-2-enylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 78912271
2-[[N-butyl-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111200525
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035711
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
CID 110930320
2-[[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365618
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111201751
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903623

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide (CID 111365173) is N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide is C=CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is VUECOZLDXGBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-7-8-19-18(21-12-16(23)22(2)3)20-11-13-9-14(24-4)17(26-6)15(10-13)25-5/h7,9-10H,1,8,11-12H2,2-6H3,(H2,19,20,21).
What are the key properties of N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 364.45 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111365173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).