N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine

C21H21ClN2O3 — CID 42394324

IUPACN-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H21ClN2O3/c1-14-18(23-21(26-14)15-7-9-16(22)10-8-15)12-24(2)11-17-13-25-19-5-3-4-6-20(19)27-17/h3-10,17H,11-13H2,1-2H3/t17-/m0/s1
InChIKeyWZCHKZDURDGTAY-KRWDZBQOSA-N
MW384.86 g/mol
LogP4.58
Rot. Bonds5

About N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine

N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine (PubChem CID 42394324) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
PubChem CID42394324
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H21ClN2O3/c1-14-18(23-21(26-14)15-7-9-16(22)10-8-15)12-24(2)11-17-13-25-19-5-3-4-6-20(19)27-17/h3-10,17H,11-13H2,1-2H3/t17-/m0/s1
InChIKeyWZCHKZDURDGTAY-KRWDZBQOSA-N
XLogP4.58
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine with MolForge

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Related Compounds

methyl 4-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45173206
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 42937713
1-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-N-[[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl]methanamine
CID 25453648
1-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-N-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
CID 25294250
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methylmethanamine
CID 77091119
6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 31984219
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
CID 39895302
N-[2-(4-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 4784187
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile
CID 16618114
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 99929648
2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine
CID 27247276

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The IUPAC name of N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine (CID 42394324) is N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The canonical SMILES for N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine is Cc1oc(-c2ccc(Cl)cc2)nc1CN(C)C[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The InChIKey is WZCHKZDURDGTAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14-18(23-21(26-14)15-7-9-16(22)10-8-15)12-24(2)11-17-13-25-19-5-3-4-6-20(19)27-17/h3-10,17H,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine has a molecular weight of 384.86 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 42394324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).