1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C25H42IN5O2 — CID 111527670

IUPAC1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H41N5O2.HI/c1-4-26-25(27-14-9-16-29-15-8-12-23(29)24(31)28(2)3)30-17-13-22(18-30)20-32-19-21-10-6-5-7-11-21;/h5-7,10-11,22-23H,4,8-9,12-20H2,1-3H3,(H,26,27);1H
InChIKeyHTNVWCCCQOQGFD-UHFFFAOYSA-N
MW571.55 g/mol
LogP3.05
Rot. Bonds10

About 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111527670) has the molecular formula C25H42IN5O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID111527670
Molecular FormulaC25H42IN5O2
Molecular Weight571.55 g/mol
Exact Mass571.24
IUPAC Name1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H41N5O2.HI/c1-4-26-25(27-14-9-16-29-15-8-12-23(29)24(31)28(2)3)30-17-13-22(18-30)20-32-19-21-10-6-5-7-11-21;/h5-7,10-11,22-23H,4,8-9,12-20H2,1-3H3,(H,26,27);1H
InChIKeyHTNVWCCCQOQGFD-UHFFFAOYSA-N
XLogP3.05
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111526947
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
1-[3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109426949
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527553
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527468
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527118
1-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527549
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525862

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111527670) is 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is HTNVWCCCQOQGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2.HI/c1-4-26-25(27-14-9-16-29-15-8-12-23(29)24(31)28(2)3)30-17-13-22(18-30)20-32-19-21-10-6-5-7-11-21;/h5-7,10-11,22-23H,4,8-9,12-20H2,1-3H3,(H,26,27);1H.
What are the key properties of 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 571.55 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111527670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).