tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C19H32IN5O2 — CID 111729108

IUPACtert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H31N5O2.HI/c1-5-20-17(22-12-9-15-8-6-7-11-21-15)24-13-10-16(14-24)23-18(25)26-19(2,3)4;/h6-8,11,16H,5,9-10,12-14H2,1-4H3,(H,20,22)(H,23,25);1H
InChIKeyADYIKLJDAREWBK-UHFFFAOYSA-N
MW489.40 g/mol
LogP2.81
Rot. Bonds5

About tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111729108) has the molecular formula C19H32IN5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111729108
Molecular FormulaC19H32IN5O2
Molecular Weight489.40 g/mol
Exact Mass489.16
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H31N5O2.HI/c1-5-20-17(22-12-9-15-8-6-7-11-21-15)24-13-10-16(14-24)23-18(25)26-19(2,3)4;/h6-8,11,16H,5,9-10,12-14H2,1-4H3,(H,20,22)(H,23,25);1H
InChIKeyADYIKLJDAREWBK-UHFFFAOYSA-N
XLogP2.81
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729649
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729679
tert-butyl N-[1-[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729045
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729916
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
N-ethyl-3-(methoxymethyl)-N'-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide
CID 111735387
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
tert-butyl N-[1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729412
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111729108) is tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\CCc1ccccn1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is ADYIKLJDAREWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.HI/c1-5-20-17(22-12-9-15-8-6-7-11-21-15)24-13-10-16(14-24)23-18(25)26-19(2,3)4;/h6-8,11,16H,5,9-10,12-14H2,1-4H3,(H,20,22)(H,23,25);1H.
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 2.81, 5 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-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111729108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).