N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

C21H37IN4O2 — CID 111240192

IUPACN-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(NC(=O)C(C)CC)c1.I
InChIInChI=1S/C21H36N4O2.HI/c1-5-7-13-27-14-9-12-23-21(22-4)24-16-18-10-8-11-19(15-18)25-20(26)17(3)6-2;/h8,10-11,15,17H,5-7,9,12-14,16H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXUBJQKGGMYZRMY-UHFFFAOYSA-N
MW504.46 g/mol
LogP4.16
Rot. Bonds12

About N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 111240192) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
PubChem CID111240192
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC NameN-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(NC(=O)C(C)CC)c1.I
InChIInChI=1S/C21H36N4O2.HI/c1-5-7-13-27-14-9-12-23-21(22-4)24-16-18-10-8-11-19(15-18)25-20(26)17(3)6-2;/h8,10-11,15,17H,5-7,9,12-14,16H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXUBJQKGGMYZRMY-UHFFFAOYSA-N
XLogP4.16
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111943907
2-methyl-N-[3-[[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111970892
2-methyl-N-[3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111408841
N-[3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111248245
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111239456
N-[3-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111880640
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
N-[3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111340080
2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111904275
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111717572
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111131496

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 111240192) is N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCCCOCCCN/C(=N\C)NCc1cccc(NC(=O)C(C)CC)c1.I.
What is the InChIKey of N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The InChIKey is XUBJQKGGMYZRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-5-7-13-27-14-9-12-23-21(22-4)24-16-18-10-8-11-19(15-18)25-20(26)17(3)6-2;/h8,10-11,15,17H,5-7,9,12-14,16H2,1-4H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 111240192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).