N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C23H33IN4O4 — CID 111668487

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C23H32N4O4.HI/c1-24-23(25-11-10-16-8-7-9-17(12-16)22(28)27(2)3)26-15-19-20(30-5)13-18(29-4)14-21(19)31-6;/h7-9,12-14H,10-11,15H2,1-6H3,(H2,24,25,26);1H
InChIKeyQRDHZQNOBKZXPQ-UHFFFAOYSA-N
MW556.45 g/mol
LogP2.94
Rot. Bonds9

About N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111668487) has the molecular formula C23H33IN4O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111668487
Molecular FormulaC23H33IN4O4
Molecular Weight556.45 g/mol
Exact Mass556.15
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C23H32N4O4.HI/c1-24-23(25-11-10-16-8-7-9-17(12-16)22(28)27(2)3)26-15-19-20(30-5)13-18(29-4)14-21(19)31-6;/h7-9,12-14H,10-11,15H2,1-6H3,(H2,24,25,26);1H
InChIKeyQRDHZQNOBKZXPQ-UHFFFAOYSA-N
XLogP2.94
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[2-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668611
3-[2-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669901
3-[2-[[N-[3-(3-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669074
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667972
3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669191
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668515
3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668640
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669879
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670409
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111668487) is N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1c(OC)cc(OC)cc1OC.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is QRDHZQNOBKZXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4.HI/c1-24-23(25-11-10-16-8-7-9-17(12-16)22(28)27(2)3)26-15-19-20(30-5)13-18(29-4)14-21(19)31-6;/h7-9,12-14H,10-11,15H2,1-6H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 556.45 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111668487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).