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

C17H27IN4O — CID 111670275

IUPAC3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC1CC1.I
InChIInChI=1S/C17H26N4O.HI/c1-18-17(20-12-14-7-8-14)19-10-9-13-5-4-6-15(11-13)16(22)21(2)3;/h4-6,11,14H,7-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyHAIXPNGQZWRWGT-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.12
Rot. Bonds6

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

3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111670275) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111670275
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC1CC1.I
InChIInChI=1S/C17H26N4O.HI/c1-18-17(20-12-14-7-8-14)19-10-9-13-5-4-6-15(11-13)16(22)21(2)3;/h4-6,11,14H,7-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyHAIXPNGQZWRWGT-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670064
tert-butyl 4-[[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111670656
3-[2-[[N-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668634
tert-butyl N-cyclopropyl-N-[2-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111668659
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188
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-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
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-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111670275) is 3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC1CC1.I.
What is the InChIKey of 3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is HAIXPNGQZWRWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-18-17(20-12-14-7-8-14)19-10-9-13-5-4-6-15(11-13)16(22)21(2)3;/h4-6,11,14H,7-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111670275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).