4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C23H31IN4O2 — CID 111731552

IUPAC4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-25-23(26-15-17-5-7-19(8-6-17)22(28)24-2)27-14-13-20(16-27)18-9-11-21(29-3)12-10-18;/h5-12,20H,4,13-16H2,1-3H3,(H,24,28)(H,25,26);1H
InChIKeyMTEYDTJPQIXDEM-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.63
Rot. Bonds6

About 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111731552) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111731552
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-25-23(26-15-17-5-7-19(8-6-17)22(28)24-2)27-14-13-20(16-27)18-9-11-21(29-3)12-10-18;/h5-12,20H,4,13-16H2,1-3H3,(H,24,28)(H,25,26);1H
InChIKeyMTEYDTJPQIXDEM-UHFFFAOYSA-N
XLogP3.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.63
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

4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111722878
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111732303
N-ethyl-3-(4-methoxyphenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731122
N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732162
4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide
CID 111210543
N-[4-[2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111732300
N-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161
N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111732142
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731978

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111731552) is 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is MTEYDTJPQIXDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-4-25-23(26-15-17-5-7-19(8-6-17)22(28)24-2)27-14-13-20(16-27)18-9-11-21(29-3)12-10-18;/h5-12,20H,4,13-16H2,1-3H3,(H,24,28)(H,25,26);1H.
What are the key properties of 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111731552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).