N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide

C23H37IN4O2 — CID 111527602

IUPACN-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCC1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H36N4O2.HI/c1-2-24-23(25-14-12-22(28)26-21-10-6-7-11-21)27-15-13-20(16-27)18-29-17-19-8-4-3-5-9-19;/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H,24,25)(H,26,28);1H
InChIKeyBAWHOFOFJKQAHS-UHFFFAOYSA-N
MW528.48 g/mol
LogP3.56
Rot. Bonds9

About N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide (PubChem CID 111527602) has the molecular formula C23H37IN4O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
PubChem CID111527602
Molecular FormulaC23H37IN4O2
Molecular Weight528.48 g/mol
Exact Mass528.20
IUPAC NameN-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCC1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H36N4O2.HI/c1-2-24-23(25-14-12-22(28)26-21-10-6-7-11-21)27-15-13-20(16-27)18-29-17-19-8-4-3-5-9-19;/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H,24,25)(H,26,28);1H
InChIKeyBAWHOFOFJKQAHS-UHFFFAOYSA-N
XLogP3.56
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.56
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

3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525862
N-cyclopentyl-3-[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111736603
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111749331
N-cyclohexyl-3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 111723766
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111526660
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide (CID 111527602) is N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCCC1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide?
The InChIKey is BAWHOFOFJKQAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2.HI/c1-2-24-23(25-14-12-22(28)26-21-10-6-7-11-21)27-15-13-20(16-27)18-29-17-19-8-4-3-5-9-19;/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H,24,25)(H,26,28);1H.
What are the key properties of N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111527602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).