3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride

C16H25ClN2O4 — CID 134109585

IUPAC3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride
SMILESCCN(CC)CCCOC(=O)NC1COc2ccccc2O1.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-3-18(4-2)10-7-11-20-16(19)17-15-12-21-13-8-5-6-9-14(13)22-15;/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,17,19);1H
InChIKeyUAIKQKPBRBDAHW-UHFFFAOYSA-N
MW344.84 g/mol
LogP2.66
Rot. Bonds7

About 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride

3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride (PubChem CID 134109585) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride
PubChem CID134109585
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Name3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride
SMILESCCN(CC)CCCOC(=O)NC1COc2ccccc2O1.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-3-18(4-2)10-7-11-20-16(19)17-15-12-21-13-8-5-6-9-14(13)22-15;/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,17,19);1H
InChIKeyUAIKQKPBRBDAHW-UHFFFAOYSA-N
XLogP2.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride
CID 3076224
2,3-dihydro-1,4-benzodioxin-3-ylthiourea
CID 90944583
N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride
CID 3076218
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
3-(diethylamino)propyl carbazole-9-carboxylate;hydrochloride
CID 138400906
1-[3-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270997
(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270835

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride?
The IUPAC name of 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride (CID 134109585) is 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride.
What is the SMILES notation for 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride?
The canonical SMILES for 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride is CCN(CC)CCCOC(=O)NC1COc2ccccc2O1.Cl.
What is the InChIKey of 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride?
The InChIKey is UAIKQKPBRBDAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.ClH/c1-3-18(4-2)10-7-11-20-16(19)17-15-12-21-13-8-5-6-9-14(13)22-15;/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,17,19);1H.
What are the key properties of 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride?
3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride is sourced from PubChem (CID 134109585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).