methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate

C14H23N3O2S — CID 111703057

IUPACmethyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC(C)c1ccsc1
InChIInChI=1S/C14H23N3O2S/c1-10(12-5-6-20-9-12)7-16-14(15-3)17-8-11(2)13(18)19-4/h5-6,9-11H,7-8H2,1-4H3,(H2,15,16,17)
InChIKeyWSHBULDWZALUDQ-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.83
Rot. Bonds6

About methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate

methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate (PubChem CID 111703057) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
PubChem CID111703057
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC(C)c1ccsc1
InChIInChI=1S/C14H23N3O2S/c1-10(12-5-6-20-9-12)7-16-14(15-3)17-8-11(2)13(18)19-4/h5-6,9-11H,7-8H2,1-4H3,(H2,15,16,17)
InChIKeyWSHBULDWZALUDQ-UHFFFAOYSA-N
XLogP1.83
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111704244
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909
1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111773906
4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111702754
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111703364
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111703053
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703438
2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704679
N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111704686

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate (CID 111703057) is methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate is C/N=C(\NCC(C)C(=O)OC)NCC(C)c1ccsc1.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate?
The InChIKey is WSHBULDWZALUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10(12-5-6-20-9-12)7-16-14(15-3)17-8-11(2)13(18)19-4/h5-6,9-11H,7-8H2,1-4H3,(H2,15,16,17).
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate?
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate has a molecular weight of 297.42 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111703057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).