tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C23H39N5O2S — CID 111730255

IUPACtert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H39N5O2S/c1-5-24-21(28-13-10-19(16-28)26-22(29)30-23(2,3)4)25-15-18-8-11-27(12-9-18)17-20-7-6-14-31-20/h6-7,14,18-19H,5,8-13,15-17H2,1-4H3,(H,24,25)(H,26,29)
InChIKeyQIUGZXJEAUFWNR-UHFFFAOYSA-N
MW449.67 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730255) has the molecular formula C23H39N5O2S and a molecular weight of 449.67 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730255
Molecular FormulaC23H39N5O2S
Molecular Weight449.67 g/mol
Exact Mass449.28
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H39N5O2S/c1-5-24-21(28-13-10-19(16-28)26-22(29)30-23(2,3)4)25-15-18-8-11-27(12-9-18)17-20-7-6-14-31-20/h6-7,14,18-19H,5,8-13,15-17H2,1-4H3,(H,24,25)(H,26,29)
InChIKeyQIUGZXJEAUFWNR-UHFFFAOYSA-N
XLogP3.52
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730803
tert-butyl N-[1-[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729679
N-ethyl-3-(methoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736932
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111747494
tert-butyl N-[1-[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729659
tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730990
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084469
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730255) is tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QIUGZXJEAUFWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2S/c1-5-24-21(28-13-10-19(16-28)26-22(29)30-23(2,3)4)25-15-18-8-11-27(12-9-18)17-20-7-6-14-31-20/h6-7,14,18-19H,5,8-13,15-17H2,1-4H3,(H,24,25)(H,26,29).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 449.67 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).