N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C16H36IN5O — CID 111248158

IUPACN-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCN(C(C)C)C(C)C)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H35N5O.HI/c1-12(2)21(13(3)4)10-9-18-15(17-8)19-11-14(22)20-16(5,6)7;/h12-13H,9-11H2,1-8H3,(H,20,22)(H2,17,18,19);1H
InChIKeyMBYXTTBDYAGIGV-UHFFFAOYSA-N
MW441.40 g/mol
LogP1.80
Rot. Bonds7

About N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111248158) has the molecular formula C16H36IN5O and a molecular weight of 441.40 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111248158
Molecular FormulaC16H36IN5O
Molecular Weight441.40 g/mol
Exact Mass441.20
IUPAC NameN-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCN(C(C)C)C(C)C)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H35N5O.HI/c1-12(2)21(13(3)4)10-9-18-15(17-8)19-11-14(22)20-16(5,6)7;/h12-13H,9-11H2,1-8H3,(H,20,22)(H2,17,18,19);1H
InChIKeyMBYXTTBDYAGIGV-UHFFFAOYSA-N
XLogP1.80
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 51.80
H-Bond Donors ≤ 53
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

N-tert-butyl-2-[[N-[2-[ethyl(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384763
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111385196
N-tert-butyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
CID 111124289
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111383585
N-tert-butyl-2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384341
N-cyclohexyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111248329
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385049

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111248158) is N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCN(C(C)C)C(C)C)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is MBYXTTBDYAGIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O.HI/c1-12(2)21(13(3)4)10-9-18-15(17-8)19-11-14(22)20-16(5,6)7;/h12-13H,9-11H2,1-8H3,(H,20,22)(H2,17,18,19);1H.
What are the key properties of N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 441.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111248158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).