tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide

C24H39IN4O3 — CID 111526706

IUPACtert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C24H38N4O3.HI/c1-24(2,3)31-23(29)28(21-10-11-21)15-13-26-22(25-4)27-14-12-20(16-27)18-30-17-19-8-6-5-7-9-19;/h5-9,20-21H,10-18H2,1-4H3,(H,25,26);1H
InChIKeyLFHVBENGGXPNQU-UHFFFAOYSA-N
MW558.51 g/mol
LogP4.12
Rot. Bonds8

About tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111526706) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111526706
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C24H38N4O3.HI/c1-24(2,3)31-23(29)28(21-10-11-21)15-13-26-22(25-4)27-14-12-20(16-27)18-30-17-19-8-6-5-7-9-19;/h5-9,20-21H,10-18H2,1-4H3,(H,25,26);1H
InChIKeyLFHVBENGGXPNQU-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
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-ethyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111527450
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-[3-[benzyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527506
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526135
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
tert-butyl N-[2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111525865
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526016
N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111526758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111526706) is tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is LFHVBENGGXPNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-24(2,3)31-23(29)28(21-10-11-21)15-13-26-22(25-4)27-14-12-20(16-27)18-30-17-19-8-6-5-7-9-19;/h5-9,20-21H,10-18H2,1-4H3,(H,25,26);1H.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111526706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).