7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride

C19H29ClN2O3 — CID 119768693

IUPAC7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
SMILESCl.NCCCCCCC(=O)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C19H28N2O3.ClH/c20-11-4-2-1-3-10-18(22)21-12-6-8-16(21)15-7-5-9-17-19(15)24-14-13-23-17;/h5,7,9,16H,1-4,6,8,10-14,20H2;1H
InChIKeyPGSMELLGLZWTJM-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.45
Rot. Bonds7

About 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride

7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride (PubChem CID 119768693) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride.

Molecular Properties

Compound Name7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
PubChem CID119768693
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
SMILESCl.NCCCCCCC(=O)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C19H28N2O3.ClH/c20-11-4-2-1-3-10-18(22)21-12-6-8-16(21)15-7-5-9-17-19(15)24-14-13-23-17;/h5,7,9,16H,1-4,6,8,10-14,20H2;1H
InChIKeyPGSMELLGLZWTJM-UHFFFAOYSA-N
XLogP3.45
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 120562051
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 119314970
6-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 43579532
4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119336667
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
(2S)-2-(cyclopropylmethoxy)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 95175061
3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119768705
6-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]hexan-1-one
CID 54873356
7-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]heptan-1-one
CID 60962901
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 95175096

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride?
The IUPAC name of 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride (CID 119768693) is 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride.
What is the SMILES notation for 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride?
The canonical SMILES for 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride is Cl.NCCCCCCC(=O)N1CCCC1c1cccc2c1OCCO2.
What is the InChIKey of 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride?
The InChIKey is PGSMELLGLZWTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c20-11-4-2-1-3-10-18(22)21-12-6-8-16(21)15-7-5-9-17-19(15)24-14-13-23-17;/h5,7,9,16H,1-4,6,8,10-14,20H2;1H.
What are the key properties of 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride?
7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride is sourced from PubChem (CID 119768693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).