N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C20H29ClN4O3 — CID 111726625

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C20H29ClN4O3/c1-22-20(25-5-3-16(14-25)24-6-8-26-9-7-24)23-4-2-15-12-17(21)19-18(13-15)27-10-11-28-19/h12-13,16H,2-11,14H2,1H3,(H,22,23)
InChIKeyTYWZXHVXBUIRKJ-UHFFFAOYSA-N
MW408.93 g/mol
LogP1.64
Rot. Bonds4

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111726625) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111726625
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C20H29ClN4O3/c1-22-20(25-5-3-16(14-25)24-6-8-26-9-7-24)23-4-2-15-12-17(21)19-18(13-15)27-10-11-28-19/h12-13,16H,2-11,14H2,1H3,(H,22,23)
InChIKeyTYWZXHVXBUIRKJ-UHFFFAOYSA-N
XLogP1.64
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 51.64
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-[2-(4-fluorophenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726696
N'-methyl-N-[2-(3-methylphenyl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726240
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726692
N-[2-(furan-2-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726239
N'-methyl-N-(4-methylpentyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726361
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728512
N-butyl-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726567
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314134
(3aR,7aS)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167943199
N'-methyl-3-morpholin-4-yl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111728499
N-(3-methoxypropyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726310
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111852257

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111726625) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is C/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is TYWZXHVXBUIRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O3/c1-22-20(25-5-3-16(14-25)24-6-8-26-9-7-24)23-4-2-15-12-17(21)19-18(13-15)27-10-11-28-19/h12-13,16H,2-11,14H2,1H3,(H,22,23).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 408.93 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).