N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide

C20H33IN4O2 — CID 111732142

IUPACN-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-6-21-19(22-13-18(25)23-20(2,3)4)24-12-11-16(14-24)15-7-9-17(26-5)10-8-15;/h7-10,16H,6,11-14H2,1-5H3,(H,21,22)(H,23,25);1H
InChIKeyCHHYERUMAANVBN-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.98
Rot. Bonds5

About N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide (PubChem CID 111732142) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
PubChem CID111732142
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC NameN-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-6-21-19(22-13-18(25)23-20(2,3)4)24-12-11-16(14-24)15-7-9-17(26-5)10-8-15;/h7-10,16H,6,11-14H2,1-5H3,(H,21,22)(H,23,25);1H
InChIKeyCHHYERUMAANVBN-UHFFFAOYSA-N
XLogP2.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-ethyl-3-(4-methoxyphenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731122
N-benzyl-3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111732016
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111732151
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111731552
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731132
N-ethyl-3-(4-methoxyphenyl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111732127
N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731841
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
N-[4-[2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111732300
N-ethyl-3-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)pyrrolidine-1-carboximidamide
CID 111731125

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide (CID 111732142) is N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide?
The InChIKey is CHHYERUMAANVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-6-21-19(22-13-18(25)23-20(2,3)4)24-12-11-16(14-24)15-7-9-17(26-5)10-8-15;/h7-10,16H,6,11-14H2,1-5H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111732142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).