2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H34IN5O4S — CID 111240854

IUPAC2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C19H33N5O4S.HI/c1-4-5-12-28-13-6-11-21-19(23-15-18(25)24(2)3)22-14-16-7-9-17(10-8-16)29(20,26)27;/h7-10H,4-6,11-15H2,1-3H3,(H2,20,26,27)(H2,21,22,23);1H
InChIKeyCBLDUWHPIWMVNB-UHFFFAOYSA-N
MW555.48 g/mol
LogP1.28
Rot. Bonds12

About 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111240854) has the molecular formula C19H34IN5O4S and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111240854
Molecular FormulaC19H34IN5O4S
Molecular Weight555.48 g/mol
Exact Mass555.14
IUPAC Name2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C19H33N5O4S.HI/c1-4-5-12-28-13-6-11-21-19(23-15-18(25)24(2)3)22-14-16-7-9-17(10-8-16)29(20,26)27;/h7-10H,4-6,11-15H2,1-3H3,(H2,20,26,27)(H2,21,22,23);1H
InChIKeyCBLDUWHPIWMVNB-UHFFFAOYSA-N
XLogP1.28
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
2-[[N-hexyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111161313
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110978838
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111405304
2-[[N-(2-ethylhexyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111127840
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110978839
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111240850
2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111240854) is 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCCOCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is CBLDUWHPIWMVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O4S.HI/c1-4-5-12-28-13-6-11-21-19(23-15-18(25)24(2)3)22-14-16-7-9-17(10-8-16)29(20,26)27;/h7-10H,4-6,11-15H2,1-3H3,(H2,20,26,27)(H2,21,22,23);1H.
What are the key properties of 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 555.48 g/mol, XLogP of 1.28, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111240854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).