N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide

C17H28N4OS — CID 111628536

IUPACN-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCCCCSC)cc1
InChIInChI=1S/C17H28N4OS/c1-4-19-16(22)15-9-7-14(8-10-15)13-21-17(18-2)20-11-5-6-12-23-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyXQVDNFMWYZTXKA-UHFFFAOYSA-N
MW336.51 g/mol
LogP2.24
Rot. Bonds9

About N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide

N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111628536) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111628536
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC NameN-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCCCCSC)cc1
InChIInChI=1S/C17H28N4OS/c1-4-19-16(22)15-9-7-14(8-10-15)13-21-17(18-2)20-11-5-6-12-23-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyXQVDNFMWYZTXKA-UHFFFAOYSA-N
XLogP2.24
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.24
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

N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111628427
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
N-ethyl-4-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111372436
2-methyl-1-(4-methylsulfanylbutyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111626697
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111345010
N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111346125
N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844531

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide (CID 111628536) is N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1ccc(CN/C(=N/C)NCCCCSC)cc1.
What is the InChIKey of N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is XQVDNFMWYZTXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-4-19-16(22)15-9-7-14(8-10-15)13-21-17(18-2)20-11-5-6-12-23-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide?
N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 336.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111628536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).