tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C19H39N5O2 — CID 111730217

IUPACtert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCN(C)C(C)CC)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H39N5O2/c1-8-15(3)23(7)13-11-21-17(20-9-2)24-12-10-16(14-24)22-18(25)26-19(4,5)6/h15-16H,8-14H2,1-7H3,(H,20,21)(H,22,25)
InChIKeyCXPDQUYTXMSIBY-UHFFFAOYSA-N
MW369.55 g/mol
LogP2.28
Rot. Bonds7

About tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730217) has the molecular formula C19H39N5O2 and a molecular weight of 369.55 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730217
Molecular FormulaC19H39N5O2
Molecular Weight369.55 g/mol
Exact Mass369.31
IUPAC Nametert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCN(C)C(C)CC)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H39N5O2/c1-8-15(3)23(7)13-11-21-17(20-9-2)24-12-10-16(14-24)22-18(25)26-19(4,5)6/h15-16H,8-14H2,1-7H3,(H,20,21)(H,22,25)
InChIKeyCXPDQUYTXMSIBY-UHFFFAOYSA-N
XLogP2.28
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729364
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'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730102
tert-butyl N-[1-[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729713
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729069
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
tert-butyl N-[1-[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730191
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'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730217) is tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CCN(C)C(C)CC)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CXPDQUYTXMSIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2/c1-8-15(3)23(7)13-11-21-17(20-9-2)24-12-10-16(14-24)22-18(25)26-19(4,5)6/h15-16H,8-14H2,1-7H3,(H,20,21)(H,22,25).
What are the key properties of tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 369.55 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).