N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide

C18H24N4O2S — CID 111939497

IUPACN-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\Cc1ccsc1)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C18H24N4O2S/c1-3-19-18(22-12-14-7-10-25-13-14)21-9-8-20-17(23)15-5-4-6-16(11-15)24-2/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyLROXDKUSWVSEEW-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.24
Rot. Bonds8

About N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 111939497) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
PubChem CID111939497
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\Cc1ccsc1)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C18H24N4O2S/c1-3-19-18(22-12-14-7-10-25-13-14)21-9-8-20-17(23)15-5-4-6-16(11-15)24-2/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyLROXDKUSWVSEEW-UHFFFAOYSA-N
XLogP2.24
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111232651
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111217295
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111420687
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111679093
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111617698
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111928957
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111240135
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111250531
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939436

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide (CID 111939497) is N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide is CCN/C(=N\Cc1ccsc1)NCCNC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is LROXDKUSWVSEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-19-18(22-12-14-7-10-25-13-14)21-9-8-20-17(23)15-5-4-6-16(11-15)24-2/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 360.48 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111939497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).