(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide

C18H25ClN2O4 — CID 99810082

IUPAC(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide
SMILESCN(C)C[C@H]1CC[C@@H](C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)O1
InChIInChI=1S/C18H25ClN2O4/c1-21(2)11-13-3-4-15(25-13)18(22)20-6-5-12-9-14(19)17-16(10-12)23-7-8-24-17/h9-10,13,15H,3-8,11H2,1-2H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyDKJSJXWTGCFDSA-HIFRSBDPSA-N
MW368.86 g/mol
LogP1.88
Rot. Bonds6

About (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide

(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide (PubChem CID 99810082) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide
PubChem CID99810082
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide
SMILESCN(C)C[C@H]1CC[C@@H](C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)O1
InChIInChI=1S/C18H25ClN2O4/c1-21(2)11-13-3-4-15(25-13)18(22)20-6-5-12-9-14(19)17-16(10-12)23-7-8-24-17/h9-10,13,15H,3-8,11H2,1-2H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyDKJSJXWTGCFDSA-HIFRSBDPSA-N
XLogP1.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974635
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125151147
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(cyclobutylmethyl)guanidine
CID 111038222
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275760
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
(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
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 120794626

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide (CID 99810082) is (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide is CN(C)C[C@H]1CC[C@@H](C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)O1.
What is the InChIKey of (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide?
The InChIKey is DKJSJXWTGCFDSA-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-21(2)11-13-3-4-15(25-13)18(22)20-6-5-12-9-14(19)17-16(10-12)23-7-8-24-17/h9-10,13,15H,3-8,11H2,1-2H3,(H,20,22)/t13-,15+/m1/s1.
What are the key properties of (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide?
(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 99810082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).