N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide

C23H31IN4O2 — CID 111722878

IUPACN-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(OC)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C23H30N4O2.HI/c1-3-24-23(27-16-13-20(17-27)18-7-5-4-6-8-18)26-15-14-25-22(28)19-9-11-21(29-2)12-10-19;/h4-12,20H,3,13-17H2,1-2H3,(H,24,26)(H,25,28);1H
InChIKeyLZLMGNRVAWBGMB-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.50
Rot. Bonds7

About N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide

N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide (PubChem CID 111722878) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
PubChem CID111722878
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC NameN-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(OC)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C23H30N4O2.HI/c1-3-24-23(27-16-13-20(17-27)18-7-5-4-6-8-18)26-15-14-25-22(28)19-9-11-21(29-2)12-10-19;/h4-12,20H,3,13-17H2,1-2H3,(H,24,26)(H,25,28);1H
InChIKeyLZLMGNRVAWBGMB-UHFFFAOYSA-N
XLogP3.50
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161
N-benzyl-3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111732016
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111731552
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]furan-2-carboxamide
CID 111723093
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-3-(4-methoxyphenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731122
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731533
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
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide (CID 111722878) is N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(OC)cc1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The InChIKey is LZLMGNRVAWBGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-3-24-23(27-16-13-20(17-27)18-7-5-4-6-8-18)26-15-14-25-22(28)19-9-11-21(29-2)12-10-19;/h4-12,20H,3,13-17H2,1-2H3,(H,24,26)(H,25,28);1H.
What are the key properties of N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide?
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111722878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).