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

C20H35N7O2 — CID 111730069

IUPACtert-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
SMILESC/N=C(/NCCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H35N7O2/c1-20(2,3)29-19(28)23-15-10-13-26(14-15)18(21-4)22-11-9-17-25-24-16-8-6-5-7-12-27(16)17/h15H,5-14H2,1-4H3,(H,21,22)(H,23,28)
InChIKeyFMJCNBLXEDSAIH-UHFFFAOYSA-N
MW405.55 g/mol
LogP1.72
Rot. Bonds4

About 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

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 (PubChem CID 111730069) has the molecular formula C20H35N7O2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID111730069
Molecular FormulaC20H35N7O2
Molecular Weight405.55 g/mol
Exact Mass405.29
IUPAC Nametert-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
SMILESC/N=C(/NCCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H35N7O2/c1-20(2,3)29-19(28)23-15-10-13-26(14-15)18(21-4)22-11-9-17-25-24-16-8-6-5-7-12-27(16)17/h15H,5-14H2,1-4H3,(H,21,22)(H,23,28)
InChIKeyFMJCNBLXEDSAIH-UHFFFAOYSA-N
XLogP1.72
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 51.72
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'-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 with MolForge

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Related Compounds

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'-[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
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-[2-[[N'-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884414
tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730893
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727418
tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728816
tert-butyl N-[1-[N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730353
tert-butyl N-[1-[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(/NCCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is FMJCNBLXEDSAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O2/c1-20(2,3)29-19(28)23-15-10-13-26(14-15)18(21-4)22-11-9-17-25-24-16-8-6-5-7-12-27(16)17/h15H,5-14H2,1-4H3,(H,21,22)(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 405.55 g/mol, XLogP of 1.72, 4 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'-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 is sourced from PubChem (CID 111730069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).