N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C21H34N4O3 — CID 111745645

IUPACN-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccnc(OC2CCCC2)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H34N4O3/c1-22-21(25-10-8-18(15-25)16-27-12-11-26-2)24-14-17-7-9-23-20(13-17)28-19-5-3-4-6-19/h7,9,13,18-19H,3-6,8,10-12,14-16H2,1-2H3,(H,22,24)
InChIKeyRLNVPRZDSPRVOB-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.46
Rot. Bonds9

About N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111745645) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111745645
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccnc(OC2CCCC2)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H34N4O3/c1-22-21(25-10-8-18(15-25)16-27-12-11-26-2)24-14-17-7-9-23-20(13-17)28-19-5-3-4-6-19/h7,9,13,18-19H,3-6,8,10-12,14-16H2,1-2H3,(H,22,24)
InChIKeyRLNVPRZDSPRVOB-UHFFFAOYSA-N
XLogP2.46
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114503
3-(2-methoxyethoxymethyl)-N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111746367
N'-methyl-3-(phenylmethoxymethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111526272
N-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746768
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748049
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404762
N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144433
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746419
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747746
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747990
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186256

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111745645) is N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1ccnc(OC2CCCC2)c1)N1CCC(COCCOC)C1.
What is the InChIKey of N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is RLNVPRZDSPRVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-22-21(25-10-8-18(15-25)16-27-12-11-26-2)24-14-17-7-9-23-20(13-17)28-19-5-3-4-6-19/h7,9,13,18-19H,3-6,8,10-12,14-16H2,1-2H3,(H,22,24).
What are the key properties of N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 390.53 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111745645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).