tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

C20H37N7O3 — CID 111729763

IUPACtert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H37N7O3/c1-7-29-12-8-10-21-18(22-13-17-25-24-15(2)26(17)6)27-11-9-16(14-27)23-19(28)30-20(3,4)5/h16H,7-14H2,1-6H3,(H,21,22)(H,23,28)
InChIKeyJRXVJALFEABQRH-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.59
Rot. Bonds8

About tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729763) has the molecular formula C20H37N7O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729763
Molecular FormulaC20H37N7O3
Molecular Weight423.56 g/mol
Exact Mass423.30
IUPAC Nametert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H37N7O3/c1-7-29-12-8-10-21-18(22-13-17-25-24-15(2)26(17)6)27-11-9-16(14-27)23-19(28)30-20(3,4)5/h16H,7-14H2,1-6H3,(H,21,22)(H,23,28)
InChIKeyJRXVJALFEABQRH-UHFFFAOYSA-N
XLogP1.59
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993822
ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328209
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-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729427
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730559
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730558
tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729424
ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate
CID 111729471
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110965550
tert-butyl N-[1-[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729579
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729763) is tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is CCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is JRXVJALFEABQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O3/c1-7-29-12-8-10-21-18(22-13-17-25-24-15(2)26(17)6)27-11-9-16(14-27)23-19(28)30-20(3,4)5/h16H,7-14H2,1-6H3,(H,21,22)(H,23,28).
What are the key properties of tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).