3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

C17H20Cl2N4OS — CID 111893833

IUPAC3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1sccc1C
InChIInChI=1S/C17H20Cl2N4OS/c1-11-5-8-25-15(11)10-23-17(20-2)22-7-6-21-16(24)12-3-4-13(18)14(19)9-12/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyBZCGVRUSQYBZOZ-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.46
Rot. Bonds6

About 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111893833) has the molecular formula C17H20Cl2N4OS and a molecular weight of 399.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111893833
Molecular FormulaC17H20Cl2N4OS
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1sccc1C
InChIInChI=1S/C17H20Cl2N4OS/c1-11-5-8-25-15(11)10-23-17(20-2)22-7-6-21-16(24)12-3-4-13(18)14(19)9-12/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyBZCGVRUSQYBZOZ-UHFFFAOYSA-N
XLogP3.46
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111893832
3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111956033
3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111870132
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
methyl 6-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111892368
methyl 7-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111892594
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530917
1-(5-methoxypentyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893144
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide
CID 112725976

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111893833) is 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1sccc1C.
What is the InChIKey of 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is BZCGVRUSQYBZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4OS/c1-11-5-8-25-15(11)10-23-17(20-2)22-7-6-21-16(24)12-3-4-13(18)14(19)9-12/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 399.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111893833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).