2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride

C17H24Cl2N2O4 — CID 120784627

IUPAC2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
SMILESCl.NC(C(=O)NCc1cc(Cl)c2c(c1)OCCCO2)C1CCOCC1
InChIInChI=1S/C17H23ClN2O4.ClH/c18-13-8-11(9-14-16(13)24-5-1-4-23-14)10-20-17(21)15(19)12-2-6-22-7-3-12;/h8-9,12,15H,1-7,10,19H2,(H,20,21);1H
InChIKeyRLFQOLQCXHTAHU-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.29
Rot. Bonds4

About 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride

2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride (PubChem CID 120784627) has the molecular formula C17H24Cl2N2O4 and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
PubChem CID120784627
Molecular FormulaC17H24Cl2N2O4
Molecular Weight391.30 g/mol
Exact Mass390.11
IUPAC Name2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
SMILESCl.NC(C(=O)NCc1cc(Cl)c2c(c1)OCCCO2)C1CCOCC1
InChIInChI=1S/C17H23ClN2O4.ClH/c18-13-8-11(9-14-16(13)24-5-1-4-23-14)10-20-17(21)15(19)12-2-6-22-7-3-12;/h8-9,12,15H,1-7,10,19H2,(H,20,21);1H
InChIKeyRLFQOLQCXHTAHU-UHFFFAOYSA-N
XLogP2.29
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(oxan-4-yl)acetamide
CID 120787188
(2S)-2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119720739
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985752
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119720753
(2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide
CID 9405499
2-amino-2-(oxan-4-yl)-N-(thiophen-3-ylmethyl)acetamide;hydrochloride
CID 120786765
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
CID 9048919
2-amino-N-[[3-(dimethylamino)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120797734
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32785886
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The IUPAC name of 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride (CID 120784627) is 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride is Cl.NC(C(=O)NCc1cc(Cl)c2c(c1)OCCCO2)C1CCOCC1.
What is the InChIKey of 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The InChIKey is RLFQOLQCXHTAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4.ClH/c18-13-8-11(9-14-16(13)24-5-1-4-23-14)10-20-17(21)15(19)12-2-6-22-7-3-12;/h8-9,12,15H,1-7,10,19H2,(H,20,21);1H.
What are the key properties of 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride?
2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride has a molecular weight of 391.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 120784627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).