N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide

C21H35IN4O — CID 111734950

IUPACN-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(NC(C)=O)cc1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-5-22-21(25-13-11-19(15-25)14-16(2)3)23-12-10-18-6-8-20(9-7-18)24-17(4)26;/h6-9,16,19H,5,10-15H2,1-4H3,(H,22,23)(H,24,26);1H
InChIKeyICVZOMHYDUJAQL-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.14
Rot. Bonds7

About N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111734950) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111734950
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC NameN-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(NC(C)=O)cc1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-5-22-21(25-13-11-19(15-25)14-16(2)3)23-12-10-18-6-8-20(9-7-18)24-17(4)26;/h6-9,16,19H,5,10-15H2,1-4H3,(H,22,23)(H,24,26);1H
InChIKeyICVZOMHYDUJAQL-UHFFFAOYSA-N
XLogP4.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111146075
N-[4-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111154696
N-[4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110955547
N-[4-[2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111732300
N-ethyl-3-(2-methylpropyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734024
N-[4-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111740421
N-ethyl-3-(2-methylpropyl)-N'-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide
CID 111734077
N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734960
N-[4-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 109481476
N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734817
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111994774
methyl N-[4-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]carbamate
CID 111734631

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111734950) is N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CCc1ccc(NC(C)=O)cc1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is ICVZOMHYDUJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-5-22-21(25-13-11-19(15-25)14-16(2)3)23-12-10-18-6-8-20(9-7-18)24-17(4)26;/h6-9,16,19H,5,10-15H2,1-4H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111734950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).