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

C21H29IN4O2 — CID 111271260

IUPACN-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-16(26)24-19-9-5-17(6-10-19)13-14-23-21(22-2)25(3)15-18-7-11-20(27-4)12-8-18;/h5-12H,13-15H2,1-4H3,(H,22,23)(H,24,26);1H
InChIKeyDLQZAVDUTAZZOU-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.52
Rot. Bonds7

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

N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111271260) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111271260
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-16(26)24-19-9-5-17(6-10-19)13-14-23-21(22-2)25(3)15-18-7-11-20(27-4)12-8-18;/h5-12H,13-15H2,1-4H3,(H,22,23)(H,24,26);1H
InChIKeyDLQZAVDUTAZZOU-UHFFFAOYSA-N
XLogP3.52
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111287683
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111271352
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111271260) is N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is DLQZAVDUTAZZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-16(26)24-19-9-5-17(6-10-19)13-14-23-21(22-2)25(3)15-18-7-11-20(27-4)12-8-18;/h5-12H,13-15H2,1-4H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111271260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).