tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C19H34N6O2 — CID 111885063

IUPACtert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C19H34N6O2/c1-7-25(8-2)16-10-9-15(13-23-16)14-24-17(20-6)21-11-12-22-18(26)27-19(3,4)5/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,22,26)(H2,20,21,24)
InChIKeyDAKKCADKHVQJHW-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.12
Rot. Bonds8

About tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885063) has the molecular formula C19H34N6O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111885063
Molecular FormulaC19H34N6O2
Molecular Weight378.52 g/mol
Exact Mass378.27
IUPAC Nametert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C19H34N6O2/c1-7-25(8-2)16-10-9-15(13-23-16)14-24-17(20-6)21-11-12-22-18(26)27-19(3,4)5/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,22,26)(H2,20,21,24)
InChIKeyDAKKCADKHVQJHW-UHFFFAOYSA-N
XLogP2.12
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887139
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939102
N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382651
tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466703
1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952107
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170748
tert-butyl N-[2-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884197
tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884924
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
tert-butyl N-[2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885588
tert-butyl N-[2-[[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885289
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111885063) is tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is CCN(CC)c1ccc(CN/C(=N/C)NCCNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is DAKKCADKHVQJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2/c1-7-25(8-2)16-10-9-15(13-23-16)14-24-17(20-6)21-11-12-22-18(26)27-19(3,4)5/h9-10,13H,7-8,11-12,14H2,1-6H3,(H,22,26)(H2,20,21,24).
What are the key properties of tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 378.52 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).