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

C20H28N4OS — CID 111703145

IUPACN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCC(C)c1ccsc1
InChIInChI=1S/C20H28N4OS/c1-4-24(14-17-8-6-5-7-9-17)19(25)13-23-20(21-3)22-12-16(2)18-10-11-26-15-18/h5-11,15-16H,4,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyCKHKIYWMEOHNQN-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.07
Rot. Bonds8

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

N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide (PubChem CID 111703145) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide
PubChem CID111703145
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCC(C)c1ccsc1
InChIInChI=1S/C20H28N4OS/c1-4-24(14-17-8-6-5-7-9-17)19(25)13-23-20(21-3)22-12-16(2)18-10-11-26-15-18/h5-11,15-16H,4,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyCKHKIYWMEOHNQN-UHFFFAOYSA-N
XLogP3.07
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.07
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-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide
CID 111673144
N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 110943424
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
N-benzyl-N-ethyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111257767
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704496
N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111704686
N-benzyl-N-ethyl-2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]acetamide
CID 111400927
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide
CID 111581592
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111004820
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111703057

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide (CID 111703145) is N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide is CCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCC(C)c1ccsc1.
What is the InChIKey of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide?
The InChIKey is CKHKIYWMEOHNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-24(14-17-8-6-5-7-9-17)19(25)13-23-20(21-3)22-12-16(2)18-10-11-26-15-18/h5-11,15-16H,4,12-14H2,1-3H3,(H2,21,22,23).
What are the key properties of N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide?
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide has a molecular weight of 372.54 g/mol, XLogP of 3.07, 8 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-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111703145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).