N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide

C21H30N4OS — CID 111673144

IUPACN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCC(C)Cc1cccs1
InChIInChI=1S/C21H30N4OS/c1-4-25(16-18-9-6-5-7-10-18)20(26)15-24-21(22-3)23-14-17(2)13-19-11-8-12-27-19/h5-12,17H,4,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyAVKYOLIGZXHRRP-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.14
Rot. Bonds9

About N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide

N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide (PubChem CID 111673144) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide
PubChem CID111673144
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCC(C)Cc1cccs1
InChIInChI=1S/C21H30N4OS/c1-4-25(16-18-9-6-5-7-10-18)20(26)15-24-21(22-3)23-14-17(2)13-19-11-8-12-27-19/h5-12,17H,4,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyAVKYOLIGZXHRRP-UHFFFAOYSA-N
XLogP3.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-benzyl-N-ethyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111257767
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide
CID 111703145
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide
CID 111581592
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 110943424
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673042
N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111673686
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673987
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide (CID 111673144) is N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide is CCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCC(C)Cc1cccs1.
What is the InChIKey of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide?
The InChIKey is AVKYOLIGZXHRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-4-25(16-18-9-6-5-7-10-18)20(26)15-24-21(22-3)23-14-17(2)13-19-11-8-12-27-19/h5-12,17H,4,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide?
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide has a molecular weight of 386.57 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111673144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).