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

C18H20Cl2N2O4 — CID 120635163

IUPAC5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
SMILESCc1ccc(N)cc1C(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2.Cl
InChIInChI=1S/C18H19ClN2O4.ClH/c1-10-2-3-12(20)8-13(10)18(23)21-9-15(22)11-6-14(19)17-16(7-11)24-4-5-25-17;/h2-3,6-8,15,22H,4-5,9,20H2,1H3,(H,21,23);1H
InChIKeyBGEUTILDNGYNGT-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.89
Rot. Bonds4

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

5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride (PubChem CID 120635163) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
PubChem CID120635163
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
SMILESCc1ccc(N)cc1C(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2.Cl
InChIInChI=1S/C18H19ClN2O4.ClH/c1-10-2-3-12(20)8-13(10)18(23)21-9-15(22)11-6-14(19)17-16(7-11)24-4-5-25-17;/h2-3,6-8,15,22H,4-5,9,20H2,1H3,(H,21,23);1H
InChIKeyBGEUTILDNGYNGT-UHFFFAOYSA-N
XLogP2.89
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-3-methoxypropanamide;hydrochloride
CID 120990557
4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
CID 119332137
1-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119332133
3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride
CID 120611152
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
5-amino-N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-methylbenzamide;hydrochloride
CID 120634228
5-amino-N-(3-ethyl-2-hydroxypentyl)-2-methylbenzamide;hydrochloride
CID 120632540
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
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
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120635170

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride?
The IUPAC name of 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride (CID 120635163) is 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride?
The canonical SMILES for 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride is Cc1ccc(N)cc1C(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2.Cl.
What is the InChIKey of 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride?
The InChIKey is BGEUTILDNGYNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4.ClH/c1-10-2-3-12(20)8-13(10)18(23)21-9-15(22)11-6-14(19)17-16(7-11)24-4-5-25-17;/h2-3,6-8,15,22H,4-5,9,20H2,1H3,(H,21,23);1H.
What are the key properties of 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride?
5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride has a molecular weight of 399.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 120635163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).