N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C17H30IN5O3S — CID 110978838

IUPACN,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(C)CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C17H29N5O3S.HI/c1-13(2)9-10-19-17(21-12-16(23)22(3)4)20-11-14-5-7-15(8-6-14)26(18,24)25;/h5-8,13H,9-12H2,1-4H3,(H2,18,24,25)(H2,19,20,21);1H
InChIKeyREBKSIOFERWNEQ-UHFFFAOYSA-N
MW511.43 g/mol
LogP1.12
Rot. Bonds8

About N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 110978838) has the molecular formula C17H30IN5O3S and a molecular weight of 511.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID110978838
Molecular FormulaC17H30IN5O3S
Molecular Weight511.43 g/mol
Exact Mass511.11
IUPAC NameN,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(C)CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C17H29N5O3S.HI/c1-13(2)9-10-19-17(21-12-16(23)22(3)4)20-11-14-5-7-15(8-6-14)26(18,24)25;/h5-8,13H,9-12H2,1-4H3,(H2,18,24,25)(H2,19,20,21);1H
InChIKeyREBKSIOFERWNEQ-UHFFFAOYSA-N
XLogP1.12
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110978839
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873
N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111365968
N,N-dimethyl-2-[[N-pentyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111129287
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
2-[[N-hexyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111161313
2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111240854
2-[[N-(2-ethylhexyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111127840
2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452
2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364903
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364825
2-[[N'-[(4-bromophenyl)methyl]-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754046

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 110978838) is N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is CC(C)CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is REBKSIOFERWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S.HI/c1-13(2)9-10-19-17(21-12-16(23)22(3)4)20-11-14-5-7-15(8-6-14)26(18,24)25;/h5-8,13H,9-12H2,1-4H3,(H2,18,24,25)(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110978838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).