N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

C20H24Cl2N4O2 — CID 111306063

IUPACN-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N4O2/c1-13(27)25-18-10-14(6-8-19(18)28-4)11-24-20(23-2)26(3)12-15-5-7-16(21)17(22)9-15/h5-10H,11-12H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyVGCJDISYSJAYBB-UHFFFAOYSA-N
MW423.34 g/mol
LogP4.17
Rot. Bonds6

About N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 111306063) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID111306063
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC NameN-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N4O2/c1-13(27)25-18-10-14(6-8-19(18)28-4)11-24-20(23-2)26(3)12-15-5-7-16(21)17(22)9-15/h5-10H,11-12H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyVGCJDISYSJAYBB-UHFFFAOYSA-N
XLogP4.17
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111271352
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157
N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 109498090
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111306452
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111306171
N-[(3-acetamido-4-methoxyphenyl)methyl]-2-chloroacetamide
CID 13465084
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111306199
N-[(3-acetamido-4-methoxyphenyl)methyl]-2-(2-chlorophenyl)acetamide
CID 110783955
N-[(3-acetamido-4-methoxyphenyl)methyl]propanamide
CID 110783895
N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111241891
N-[2-methoxy-5-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111350210

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (CID 111306063) is N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is C/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is VGCJDISYSJAYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-13(27)25-18-10-14(6-8-19(18)28-4)11-24-20(23-2)26(3)12-15-5-7-16(21)17(22)9-15/h5-10H,11-12H2,1-4H3,(H,23,24)(H,25,27).
What are the key properties of N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 423.34 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 111306063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).