N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C24H36N4O3 — CID 111727427

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(c2ccc3c(c2)OCCO3)CCCC1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C24H36N4O3/c1-25-23(28-9-6-20(17-28)27-10-12-29-13-11-27)26-18-24(7-2-3-8-24)19-4-5-21-22(16-19)31-15-14-30-21/h4-5,16,20H,2-3,6-15,17-18H2,1H3,(H,25,26)
InChIKeyOGKLYUMEMALNDR-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.25
Rot. Bonds4

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111727427) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111727427
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(c2ccc3c(c2)OCCO3)CCCC1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C24H36N4O3/c1-25-23(28-9-6-20(17-28)27-10-12-29-13-11-27)26-18-24(7-2-3-8-24)19-4-5-21-22(16-19)31-15-14-30-21/h4-5,16,20H,2-3,6-15,17-18H2,1H3,(H,25,26)
InChIKeyOGKLYUMEMALNDR-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727446
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317976
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]oxane-4-carboxamide
CID 51283146
N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143161
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726625
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119148996
N-(cyclooctylmethyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728150
N'-methyl-N-(4-methylpentyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726361
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111735201
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboxamide
CID 47873402

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111727427) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is C/N=C(/NCC1(c2ccc3c(c2)OCCO3)CCCC1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is OGKLYUMEMALNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-25-23(28-9-6-20(17-28)27-10-12-29-13-11-27)26-18-24(7-2-3-8-24)19-4-5-21-22(16-19)31-15-14-30-21/h4-5,16,20H,2-3,6-15,17-18H2,1H3,(H,25,26).
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 428.58 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111727427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).