2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide

C18H19ClN2O3 — CID 87018043

IUPAC2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
SMILESNC(=O)CN(Cc1ccccc1)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H19ClN2O3/c19-15-8-14(9-16-18(15)24-7-6-23-16)11-21(12-17(20)22)10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-12H2,(H2,20,22)
InChIKeyLKALYEQYFRVLOV-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.60
Rot. Bonds6

About 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide

2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide (PubChem CID 87018043) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide.

Molecular Properties

Compound Name2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
PubChem CID87018043
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
SMILESNC(=O)CN(Cc1ccccc1)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H19ClN2O3/c19-15-8-14(9-16-18(15)24-7-6-23-16)11-21(12-17(20)22)10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-12H2,(H2,20,22)
InChIKeyLKALYEQYFRVLOV-UHFFFAOYSA-N
XLogP2.60
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656778
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-phenylacetamide
CID 33479250
N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 71897841
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide
CID 95569960
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoline-2-carboxylate
CID 9291598
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide?
The IUPAC name of 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide (CID 87018043) is 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide.
What is the SMILES notation for 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide?
The canonical SMILES for 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide is NC(=O)CN(Cc1ccccc1)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide?
The InChIKey is LKALYEQYFRVLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-15-8-14(9-16-18(15)24-7-6-23-16)11-21(12-17(20)22)10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-12H2,(H2,20,22).
What are the key properties of 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide?
2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide has a molecular weight of 346.81 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide is sourced from PubChem (CID 87018043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).