3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C20H34IN5O — CID 111668519

IUPAC3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C20H33N5O.HI/c1-21-20(23-14-18(24(2)3)16-9-10-16)22-12-11-15-7-6-8-17(13-15)19(26)25(4)5;/h6-8,13,16,18H,9-12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyHJAVAXGLVWOQPE-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.05
Rot. Bonds8

About 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668519) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668519
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C20H33N5O.HI/c1-21-20(23-14-18(24(2)3)16-9-10-16)22-12-11-15-7-6-8-17(13-15)19(26)25(4)5;/h6-8,13,16,18H,9-12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyHJAVAXGLVWOQPE-UHFFFAOYSA-N
XLogP2.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.05
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'}

Analyze 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670679
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198653
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668519) is 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C1CC1)N(C)C.I.
What is the InChIKey of 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is HJAVAXGLVWOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-21-20(23-14-18(24(2)3)16-9-10-16)22-12-11-15-7-6-8-17(13-15)19(26)25(4)5;/h6-8,13,16,18H,9-12,14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.05, 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-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).