tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

C20H35N5O3 — CID 110975621

IUPACtert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESC/N=C(\NCCCOC)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N5O3/c1-20(2,3)28-19(26)25(16-17-9-6-10-22-15-17)13-7-11-23-18(21-4)24-12-8-14-27-5/h6,9-10,15H,7-8,11-14,16H2,1-5H3,(H2,21,23,24)
InChIKeyUSDUIRDSXUPBJX-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.41
Rot. Bonds10

About tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 110975621) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID110975621
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Nametert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESC/N=C(\NCCCOC)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N5O3/c1-20(2,3)28-19(26)25(16-17-9-6-10-22-15-17)13-7-11-23-18(21-4)24-12-8-14-27-5/h6,9-10,15H,7-8,11-14,16H2,1-5H3,(H2,21,23,24)
InChIKeyUSDUIRDSXUPBJX-UHFFFAOYSA-N
XLogP2.41
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
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-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252111
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55886059
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
CID 55993050
tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 110938373
tert-butyl N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55884737
tert-butyl N-[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55813939
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 109474940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 110975621) is tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is C/N=C(\NCCCOC)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is USDUIRDSXUPBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-20(2,3)28-19(26)25(16-17-9-6-10-22-15-17)13-7-11-23-18(21-4)24-12-8-14-27-5/h6,9-10,15H,7-8,11-14,16H2,1-5H3,(H2,21,23,24).
What are the key properties of tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 393.53 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 110975621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).