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

C20H36N6O2 — CID 111887139

IUPACtert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCCNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C20H36N6O2/c1-7-26(8-2)17-11-10-16(14-24-17)15-25-18(21-6)22-12-9-13-23-19(27)28-20(3,4)5/h10-11,14H,7-9,12-13,15H2,1-6H3,(H,23,27)(H2,21,22,25)
InChIKeyMOEXBQFRCNIURE-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.51
Rot. Bonds9

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

tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887139) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887139
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Nametert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCCNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C20H36N6O2/c1-7-26(8-2)17-11-10-16(14-24-17)15-25-18(21-6)22-12-9-13-23-19(27)28-20(3,4)5/h10-11,14H,7-9,12-13,15H2,1-6H3,(H,23,27)(H2,21,22,25)
InChIKeyMOEXBQFRCNIURE-UHFFFAOYSA-N
XLogP2.51
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.51
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-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885063
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
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692427
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466703
tert-butyl N-[3-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887353
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887
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-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111887139) is tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is CCN(CC)c1ccc(CN/C(=N/C)NCCCNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is MOEXBQFRCNIURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-7-26(8-2)17-11-10-16(14-24-17)15-25-18(21-6)22-12-9-13-23-19(27)28-20(3,4)5/h10-11,14H,7-9,12-13,15H2,1-6H3,(H,23,27)(H2,21,22,25).
What are the key properties of tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 392.55 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).