N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C25H31IN4O2 — CID 111670093

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc2ccccc12)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C25H30N4O2.HI/c1-26-25(27-15-14-19-8-6-11-21(18-19)24(30)29(2)3)28-16-17-31-23-13-7-10-20-9-4-5-12-22(20)23;/h4-13,18H,14-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyWYLZMBBNOJKSOW-UHFFFAOYSA-N
MW546.45 g/mol
LogP3.95
Rot. Bonds8

About N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111670093) has the molecular formula C25H31IN4O2 and a molecular weight of 546.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111670093
Molecular FormulaC25H31IN4O2
Molecular Weight546.45 g/mol
Exact Mass546.15
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc2ccccc12)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C25H30N4O2.HI/c1-26-25(27-15-14-19-8-6-11-21(18-19)24(30)29(2)3)28-16-17-31-23-13-7-10-20-9-4-5-12-22(20)23;/h4-13,18H,14-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyWYLZMBBNOJKSOW-UHFFFAOYSA-N
XLogP3.95
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 53.95
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
3-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669353
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670557
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668515
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
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-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669901

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111670093) is N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCOc1cccc2ccccc12)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is WYLZMBBNOJKSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.HI/c1-26-25(27-15-14-19-8-6-11-21(18-19)24(30)29(2)3)28-16-17-31-23-13-7-10-20-9-4-5-12-22(20)23;/h4-13,18H,14-17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 3.95, 8 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-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111670093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).