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

C18H30IN5O2 — CID 111730226

IUPACtert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H29N5O2.HI/c1-5-19-16(21-12-14-8-6-7-10-20-14)23-11-9-15(13-23)22-17(24)25-18(2,3)4;/h6-8,10,15H,5,9,11-13H2,1-4H3,(H,19,21)(H,22,24);1H
InChIKeyPPCNTRCSBCKBFV-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.76
Rot. Bonds4

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

tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111730226) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111730226
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H29N5O2.HI/c1-5-19-16(21-12-14-8-6-7-10-20-14)23-11-9-15(13-23)22-17(24)25-18(2,3)4;/h6-8,10,15H,5,9,11-13H2,1-4H3,(H,19,21)(H,22,24);1H
InChIKeyPPCNTRCSBCKBFV-UHFFFAOYSA-N
XLogP2.76
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.76
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'}

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Related Compounds

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'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729916
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
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'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729058
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729949
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994132
tert-butyl N-[1-[N-ethyl-N'-(2-quinolin-8-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729649
tert-butyl N-[1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731019
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111730226) is tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\Cc1ccccn1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is PPCNTRCSBCKBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-5-19-16(21-12-14-8-6-7-10-20-14)23-11-9-15(13-23)22-17(24)25-18(2,3)4;/h6-8,10,15H,5,9,11-13H2,1-4H3,(H,19,21)(H,22,24);1H.
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 2.76, 4 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'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111730226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).