N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C24H35IN4O3 — CID 109460825

IUPACN-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)cc1.I
InChIInChI=1S/C24H34N4O3.HI/c1-4-5-14-26-23(29)20-12-10-19(11-13-20)18-27-24(25-2)28-21-8-6-9-22(17-21)31-16-7-15-30-3;/h6,8-13,17H,4-5,7,14-16,18H2,1-3H3,(H,26,29)(H2,25,27,28);1H
InChIKeyCDBYXOMJSPELOI-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.44
Rot. Bonds12

About N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109460825) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID109460825
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC NameN-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)cc1.I
InChIInChI=1S/C24H34N4O3.HI/c1-4-5-14-26-23(29)20-12-10-19(11-13-20)18-27-24(25-2)28-21-8-6-9-22(17-21)31-16-7-15-30-3;/h6,8-13,17H,4-5,7,14-16,18H2,1-3H3,(H,26,29)(H2,25,27,28);1H
InChIKeyCDBYXOMJSPELOI-UHFFFAOYSA-N
XLogP4.44
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109460448
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 109460416
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461213
2-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109462173
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109461747

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 109460825) is N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCCCNC(=O)c1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)cc1.I.
What is the InChIKey of N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is CDBYXOMJSPELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-4-5-14-26-23(29)20-12-10-19(11-13-20)18-27-24(25-2)28-21-8-6-9-22(17-21)31-16-7-15-30-3;/h6,8-13,17H,4-5,7,14-16,18H2,1-3H3,(H,26,29)(H2,25,27,28);1H.
What are the key properties of N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109460825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).