N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C21H29IN4O3 — CID 111271352

IUPACN-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C21H28N4O3.HI/c1-15(26)24-19-12-17(8-11-20(19)28-5)13-23-21(22-2)25(3)14-16-6-9-18(27-4)10-7-16;/h6-12H,13-14H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyOZAMCFNXEDKIHR-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.49
Rot. Bonds7

About N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111271352) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111271352
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC NameN-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C21H28N4O3.HI/c1-15(26)24-19-12-17(8-11-20(19)28-5)13-23-21(22-2)25(3)14-16-6-9-18(27-4)10-7-16;/h6-12H,13-14H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyOZAMCFNXEDKIHR-UHFFFAOYSA-N
XLogP3.49
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111306063
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157
N-[5-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111271634
N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 109498090
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111271260
N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111272796
N-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111271352) is N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is OZAMCFNXEDKIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-15(26)24-19-12-17(8-11-20(19)28-5)13-23-21(22-2)25(3)14-16-6-9-18(27-4)10-7-16;/h6-12H,13-14H2,1-5H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111271352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).