N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C22H31IN4O3 — CID 111241890

IUPACN-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C22H30N4O3.HI/c1-16(27)25-19-8-6-7-18(13-19)15-24-22(23-2)26(3)12-11-17-9-10-20(28-4)21(14-17)29-5;/h6-10,13-14H,11-12,15H2,1-5H3,(H,23,24)(H,25,27);1H
InChIKeyJTYLYDVWWKYIRO-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.53
Rot. Bonds8

About N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111241890) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111241890
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C22H30N4O3.HI/c1-16(27)25-19-8-6-7-18(13-19)15-24-22(23-2)26(3)12-11-17-9-10-20(28-4)21(14-17)29-5;/h6-10,13-14H,11-12,15H2,1-5H3,(H,23,24)(H,25,27);1H
InChIKeyJTYLYDVWWKYIRO-UHFFFAOYSA-N
XLogP3.53
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.53
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-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111241891
3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111240938
4-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111240934
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111241709
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111241831
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111241113
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111241425
3-[(5-bromothiophen-2-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111241217

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111241890) is N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCc1cccc(NC(C)=O)c1)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is JTYLYDVWWKYIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-16(27)25-19-8-6-7-18(13-19)15-24-22(23-2)26(3)12-11-17-9-10-20(28-4)21(14-17)29-5;/h6-10,13-14H,11-12,15H2,1-5H3,(H,23,24)(H,25,27);1H.
What are the key properties of N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111241890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).