tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

C21H31N5O2S — CID 111066213

IUPACtert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC/N=C(\N)NCCc1cccs1)Cc1cccnc1
InChIInChI=1S/C21H31N5O2S/c1-21(2,3)28-20(27)26(16-17-7-4-10-23-15-17)13-6-11-24-19(22)25-12-9-18-8-5-14-29-18/h4-5,7-8,10,14-15H,6,9,11-13,16H2,1-3H3,(H3,22,24,25)
InChIKeyVQCNRSIGZVYYON-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.42
Rot. Bonds9

About tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 111066213) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID111066213
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Nametert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC/N=C(\N)NCCc1cccs1)Cc1cccnc1
InChIInChI=1S/C21H31N5O2S/c1-21(2,3)28-20(27)26(16-17-7-4-10-23-15-17)13-6-11-24-19(22)25-12-9-18-8-5-14-29-18/h4-5,7-8,10,14-15H,6,9,11-13,16H2,1-3H3,(H3,22,24,25)
InChIKeyVQCNRSIGZVYYON-UHFFFAOYSA-N
XLogP3.42
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.42
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-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066203
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066221
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 109474940
tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110991765
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111084900
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 111066213) is tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(CCC/N=C(\N)NCCc1cccs1)Cc1cccnc1.
What is the InChIKey of tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is VQCNRSIGZVYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-21(2,3)28-20(27)26(16-17-7-4-10-23-15-17)13-6-11-24-19(22)25-12-9-18-8-5-14-29-18/h4-5,7-8,10,14-15H,6,9,11-13,16H2,1-3H3,(H3,22,24,25).
What are the key properties of tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 417.58 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 111066213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).