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

C17H22N4OS — CID 111702754

IUPAC4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)NCC(C)c1ccsc1
InChIInChI=1S/C17H22N4OS/c1-12(15-7-8-23-11-15)9-20-17(19-2)21-10-13-3-5-14(6-4-13)16(18)22/h3-8,11-12H,9-10H2,1-2H3,(H2,18,22)(H2,19,20,21)
InChIKeyGOIKZYMHRJDYEF-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.32
Rot. Bonds6

About 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide

4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111702754) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111702754
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)NCC(C)c1ccsc1
InChIInChI=1S/C17H22N4OS/c1-12(15-7-8-23-11-15)9-20-17(19-2)21-10-13-3-5-14(6-4-13)16(18)22/h3-8,11-12H,9-10H2,1-2H3,(H2,18,22)(H2,19,20,21)
InChIKeyGOIKZYMHRJDYEF-UHFFFAOYSA-N
XLogP2.32
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
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

methyl 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111704244
N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111704686
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703417
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702651
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111703057
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704796
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111891794
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703028
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704195

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide (CID 111702754) is 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(N)=O)cc1)NCC(C)c1ccsc1.
What is the InChIKey of 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is GOIKZYMHRJDYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12(15-7-8-23-11-15)9-20-17(19-2)21-10-13-3-5-14(6-4-13)16(18)22/h3-8,11-12H,9-10H2,1-2H3,(H2,18,22)(H2,19,20,21).
What are the key properties of 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 330.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111702754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).