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

C24H35IN4O2 — CID 111670557

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCOCCc1ccccc1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C24H34N4O2.HI/c1-25-24(26-15-8-17-30-18-14-20-9-5-4-6-10-20)27-16-13-21-11-7-12-22(19-21)23(29)28(2)3;/h4-7,9-12,19H,8,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyIQVYIWKUGPGYJD-UHFFFAOYSA-N
MW538.47 g/mol
LogP3.36
Rot. Bonds11

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

N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111670557) 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-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111670557
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCOCCc1ccccc1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C24H34N4O2.HI/c1-25-24(26-15-8-17-30-18-14-20-9-5-4-6-10-20)27-16-13-21-11-7-12-22(19-21)23(29)28(2)3;/h4-7,9-12,19H,8,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyIQVYIWKUGPGYJD-UHFFFAOYSA-N
XLogP3.36
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669879
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111669158
3-[2-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669742
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
3-[2-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669901
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
methyl 6-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111669675
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691
methyl 7-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111669553

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111670557) is N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCCOCCc1ccccc1)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is IQVYIWKUGPGYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-25-24(26-15-8-17-30-18-14-20-9-5-4-6-10-20)27-16-13-21-11-7-12-22(19-21)23(29)28(2)3;/h4-7,9-12,19H,8,13-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.36, 11 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-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111670557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).