N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C24H35IN4O2 — CID 111670409

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccc(OCC(C)C)c1.I
InChIInChI=1S/C24H34N4O2.HI/c1-18(2)17-30-22-11-7-9-20(15-22)16-27-24(25-3)26-13-12-19-8-6-10-21(14-19)23(29)28(4)5;/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyBOIWYUPZTHXQSA-UHFFFAOYSA-N
MW538.47 g/mol
LogP3.95
Rot. Bonds9

About N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111670409) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111670409
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccc(OCC(C)C)c1.I
InChIInChI=1S/C24H34N4O2.HI/c1-18(2)17-30-22-11-7-9-20(15-22)16-27-24(25-3)26-13-12-19-8-6-10-21(14-19)23(29)28(4)5;/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyBOIWYUPZTHXQSA-UHFFFAOYSA-N
XLogP3.95
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.95
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,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669879
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669191
3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669353
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
3-[2-[[N-[3-(3-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669074
3-[2-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668611
3-[2-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670686
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691
3-[2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670571

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111670409) is N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccc(OCC(C)C)c1.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is BOIWYUPZTHXQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-18(2)17-30-22-11-7-9-20(15-22)16-27-24(25-3)26-13-12-19-8-6-10-21(14-19)23(29)28(4)5;/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111670409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).