2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C21H23ClN2O3 — CID 60502808

IUPAC2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)C1CC1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H23ClN2O3/c22-16-7-5-15(6-8-16)12-24(17-9-10-17)13-21(25)23-11-18-14-26-19-3-1-2-4-20(19)27-18/h1-8,17-18H,9-14H2,(H,23,25)
InChIKeyBYEIAUJWSPFHHT-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.26
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 60502808) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID60502808
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)C1CC1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H23ClN2O3/c22-16-7-5-15(6-8-16)12-24(17-9-10-17)13-21(25)23-11-18-14-26-19-3-1-2-4-20(19)27-18/h1-8,17-18H,9-14H2,(H,23,25)
InChIKeyBYEIAUJWSPFHHT-UHFFFAOYSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
2-[cyclopropyl(3-methylbutan-2-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 42958000
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074018
2-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 92656975
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643961
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 60502808) is 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is O=C(CN(Cc1ccc(Cl)cc1)C1CC1)NCC1COc2ccccc2O1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is BYEIAUJWSPFHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-16-7-5-15(6-8-16)12-24(17-9-10-17)13-21(25)23-11-18-14-26-19-3-1-2-4-20(19)27-18/h1-8,17-18H,9-14H2,(H,23,25).
What are the key properties of 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 386.88 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-cyclopropylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 60502808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).