tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C21H37N7O2 — CID 111730469

IUPACtert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H37N7O2/c1-5-22-19(27-14-11-16(15-27)24-20(29)30-21(2,3)4)23-12-10-18-26-25-17-9-7-6-8-13-28(17)18/h16H,5-15H2,1-4H3,(H,22,23)(H,24,29)
InChIKeyXFPBBCPPMMXPOC-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.11
Rot. Bonds5

About tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730469) has the molecular formula C21H37N7O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730469
Molecular FormulaC21H37N7O2
Molecular Weight419.57 g/mol
Exact Mass419.30
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H37N7O2/c1-5-22-19(27-14-11-16(15-27)24-20(29)30-21(2,3)4)23-12-10-18-26-25-17-9-7-6-8-13-28(17)18/h16H,5-15H2,1-4H3,(H,22,23)(H,24,29)
InChIKeyXFPBBCPPMMXPOC-UHFFFAOYSA-N
XLogP2.11
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730719
tert-butyl N-[1-[N'-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730069
tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729157
tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728997
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
(3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550555
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729108
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'-(2-thiophen-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730469) is tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XFPBBCPPMMXPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O2/c1-5-22-19(27-14-11-16(15-27)24-20(29)30-21(2,3)4)23-12-10-18-26-25-17-9-7-6-8-13-28(17)18/h16H,5-15H2,1-4H3,(H,22,23)(H,24,29).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).