3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C27H40IN5O — CID 111668181

IUPAC3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(C(C)C)N1CCc2ccccc2C1.I
InChIInChI=1S/C27H39N5O.HI/c1-20(2)25(32-16-14-22-10-6-7-11-24(22)19-32)18-30-27(28-3)29-15-13-21-9-8-12-23(17-21)26(33)31(4)5;/h6-12,17,20,25H,13-16,18-19H2,1-5H3,(H2,28,29,30);1H
InChIKeyLSXXOYULWNFVMD-UHFFFAOYSA-N
MW577.56 g/mol
LogP3.80
Rot. Bonds8

About 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668181) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668181
Molecular FormulaC27H40IN5O
Molecular Weight577.56 g/mol
Exact Mass577.23
IUPAC Name3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(C(C)C)N1CCc2ccccc2C1.I
InChIInChI=1S/C27H39N5O.HI/c1-20(2)25(32-16-14-22-10-6-7-11-24(22)19-32)18-30-27(28-3)29-15-13-21-9-8-12-23(17-21)26(33)31(4)5;/h6-12,17,20,25H,13-16,18-19H2,1-5H3,(H2,28,29,30);1H
InChIKeyLSXXOYULWNFVMD-UHFFFAOYSA-N
XLogP3.80
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 53.80
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

4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872826
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669505
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide
CID 111867315
3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634112
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668519
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670679
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668870
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-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668181) is 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(C(C)C)N1CCc2ccccc2C1.I.
What is the InChIKey of 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is LSXXOYULWNFVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-20(2)25(32-16-14-22-10-6-7-11-24(22)19-32)18-30-27(28-3)29-15-13-21-9-8-12-23(17-21)26(33)31(4)5;/h6-12,17,20,25H,13-16,18-19H2,1-5H3,(H2,28,29,30);1H.
What are the key properties of 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).