N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C23H33IN4O2 — CID 111589018

IUPACN-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)NCCc2ccc(C)c(OC)c2)c1.I
InChIInChI=1S/C23H32N4O2.HI/c1-5-7-22(28)27-20-9-6-8-19(14-20)16-26-23(24-3)25-13-12-18-11-10-17(2)21(15-18)29-4;/h6,8-11,14-15H,5,7,12-13,16H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyWCHCVAFQCYGKER-UHFFFAOYSA-N
MW524.45 g/mol
LogP4.27
Rot. Bonds9

About N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111589018) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111589018
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC NameN-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)NCCc2ccc(C)c(OC)c2)c1.I
InChIInChI=1S/C23H32N4O2.HI/c1-5-7-22(28)27-20-9-6-8-19(14-20)16-26-23(24-3)25-13-12-18-11-10-17(2)21(15-18)29-4;/h6,8-11,14-15H,5,7,12-13,16H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyWCHCVAFQCYGKER-UHFFFAOYSA-N
XLogP4.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)-N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111589031
N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111249506
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808
N-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 110974489
N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111588849
methyl N-[4-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111589499
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111590071
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[4-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111358438
N-[3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109472354
N-butan-2-yl-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111589575
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111589018) is N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(CN/C(=N\C)NCCc2ccc(C)c(OC)c2)c1.I.
What is the InChIKey of N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is WCHCVAFQCYGKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-5-7-22(28)27-20-9-6-8-19(14-20)16-26-23(24-3)25-13-12-18-11-10-17(2)21(15-18)29-4;/h6,8-11,14-15H,5,7,12-13,16H2,1-4H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111589018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).