4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride

C14H20Cl2N2O4 — CID 119332137

IUPAC4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H19ClN2O4.ClH/c15-10-6-9(7-12-14(10)21-5-4-20-12)11(18)8-17-13(19)2-1-3-16;/h6-7,11,18H,1-5,8,16H2,(H,17,19);1H
InChIKeyMSZAZNKXLSTGKR-UHFFFAOYSA-N
MW351.23 g/mol
LogP1.42
Rot. Bonds6

About 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride

4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride (PubChem CID 119332137) has the molecular formula C14H20Cl2N2O4 and a molecular weight of 351.23 g/mol. Its IUPAC name is 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
PubChem CID119332137
Molecular FormulaC14H20Cl2N2O4
Molecular Weight351.23 g/mol
Exact Mass350.08
IUPAC Name4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H19ClN2O4.ClH/c15-10-6-9(7-12-14(10)21-5-4-20-12)11(18)8-17-13(19)2-1-3-16;/h6-7,11,18H,1-5,8,16H2,(H,17,19);1H
InChIKeyMSZAZNKXLSTGKR-UHFFFAOYSA-N
XLogP1.42
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride with MolForge

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Related Compounds

3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride
CID 120611152
1-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119332133
2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-3-methoxypropanamide;hydrochloride
CID 120990557
5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
CID 120635163
7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide
CID 119697992
trans-(1R,3R)-3-amino-N-[(2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide
CID 124698972
cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide
CID 125134984
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120635170
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]morpholine-3-carboxamide
CID 119798531
trans-(1R,2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 166366119
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride (CID 119332137) is 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride is Cl.NCCCC(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride?
The InChIKey is MSZAZNKXLSTGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4.ClH/c15-10-6-9(7-12-14(10)21-5-4-20-12)11(18)8-17-13(19)2-1-3-16;/h6-7,11,18H,1-5,8,16H2,(H,17,19);1H.
What are the key properties of 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride?
4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride has a molecular weight of 351.23 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride is sourced from PubChem (CID 119332137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).