N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C25H42N4O — CID 111527553

IUPACN-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C25H42N4O/c1-3-26-25(27-14-7-8-15-28-16-9-10-22(2)18-28)29-17-13-24(19-29)21-30-20-23-11-5-4-6-12-23/h4-6,11-12,22,24H,3,7-10,13-21H2,1-2H3,(H,26,27)
InChIKeyBTAISXRHCOVCEL-UHFFFAOYSA-N
MW414.64 g/mol
LogP4.00
Rot. Bonds10

About N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111527553) has the molecular formula C25H42N4O and a molecular weight of 414.64 g/mol. Its IUPAC name is N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111527553
Molecular FormulaC25H42N4O
Molecular Weight414.64 g/mol
Exact Mass414.34
IUPAC NameN-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C25H42N4O/c1-3-26-25(27-14-7-8-15-28-16-9-10-22(2)18-28)29-17-13-24(19-29)21-30-20-23-11-5-4-6-12-23/h4-6,11-12,22,24H,3,7-10,13-21H2,1-2H3,(H,26,27)
InChIKeyBTAISXRHCOVCEL-UHFFFAOYSA-N
XLogP4.00
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 54.00
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525862
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527029
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527549
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111527670
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527468
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527118

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111527553) is N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCCCN1CCCC(C)C1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is BTAISXRHCOVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O/c1-3-26-25(27-14-7-8-15-28-16-9-10-22(2)18-28)29-17-13-24(19-29)21-30-20-23-11-5-4-6-12-23/h4-6,11-12,22,24H,3,7-10,13-21H2,1-2H3,(H,26,27).
What are the key properties of N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 414.64 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111527553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).