(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium

C17H18ClN2O3+ — CID 7819332

IUPAC(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17ClN2O3/c18-13-3-1-12(2-4-13)10-19-11-17(21)20-14-5-6-15-16(9-14)23-8-7-22-15/h1-6,9,19H,7-8,10-11H2,(H,20,21)/p+1
InChIKeyLIIYDSLVNFOSHE-UHFFFAOYSA-O
MW333.80 g/mol
LogP1.81
Rot. Bonds5

About (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium

(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium (PubChem CID 7819332) has the molecular formula C17H18ClN2O3+ and a molecular weight of 333.80 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium
PubChem CID7819332
Molecular FormulaC17H18ClN2O3+
Molecular Weight333.80 g/mol
Exact Mass333.10
IUPAC Name(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17ClN2O3/c18-13-3-1-12(2-4-13)10-19-11-17(21)20-14-5-6-15-16(9-14)23-8-7-22-15/h1-6,9,19H,7-8,10-11H2,(H,20,21)/p+1
InChIKeyLIIYDSLVNFOSHE-UHFFFAOYSA-O
XLogP1.81
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110370702
4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17087357
N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956712
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
2-(4-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24689811
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium?
The IUPAC name of (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium (CID 7819332) is (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium.
What is the SMILES notation for (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium?
The canonical SMILES for (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium is O=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium?
The InChIKey is LIIYDSLVNFOSHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClN2O3/c18-13-3-1-12(2-4-13)10-19-11-17(21)20-14-5-6-15-16(9-14)23-8-7-22-15/h1-6,9,19H,7-8,10-11H2,(H,20,21)/p+1.
What are the key properties of (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium?
(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium has a molecular weight of 333.80 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 7819332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).