N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C15H33IN6O — CID 111831743

IUPACN-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CN(C)CCN1C.I
InChIInChI=1S/C15H32N6O.HI/c1-15(2,3)19-13(22)10-18-14(16-4)17-9-12-11-20(5)7-8-21(12)6;/h12H,7-11H2,1-6H3,(H,19,22)(H2,16,17,18);1H
InChIKeyXBYZZKBTCSXFHW-UHFFFAOYSA-N
MW440.37 g/mol
LogP-0.07
Rot. Bonds4

About N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111831743) has the molecular formula C15H33IN6O and a molecular weight of 440.37 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111831743
Molecular FormulaC15H33IN6O
Molecular Weight440.37 g/mol
Exact Mass440.18
IUPAC NameN-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CN(C)CCN1C.I
InChIInChI=1S/C15H32N6O.HI/c1-15(2,3)19-13(22)10-18-14(16-4)17-9-12-11-20(5)7-8-21(12)6;/h12H,7-11H2,1-6H3,(H,19,22)(H2,16,17,18);1H
InChIKeyXBYZZKBTCSXFHW-UHFFFAOYSA-N
XLogP-0.07
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384659
N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111831693
N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385817
N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111262119
ethyl 4-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111830686
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111829389
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382693
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 111829390
N-tert-butyl-2-[[N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385061
N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384889

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111831743) is N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CN(C)CCN1C.I.
What is the InChIKey of N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is XBYZZKBTCSXFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N6O.HI/c1-15(2,3)19-13(22)10-18-14(16-4)17-9-12-11-20(5)7-8-21(12)6;/h12H,7-11H2,1-6H3,(H,19,22)(H2,16,17,18);1H.
What are the key properties of N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111831743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).