N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H21NO3 — CID 100617006

IUPACN-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccccc1[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C23H21NO3/c1-16-7-5-6-10-19(16)22(17-8-3-2-4-9-17)24-23(25)18-11-12-20-21(15-18)27-14-13-26-20/h2-12,15,22H,13-14H2,1H3,(H,24,25)/t22-/m1/s1
InChIKeyMRIXKQNAJQHADY-JOCHJYFZSA-N
MW359.43 g/mol
LogP4.29
Rot. Bonds4

About N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 100617006) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID100617006
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC NameN-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccccc1[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C23H21NO3/c1-16-7-5-6-10-19(16)22(17-8-3-2-4-9-17)24-23(25)18-11-12-20-21(15-18)27-14-13-26-20/h2-12,15,22H,13-14H2,1H3,(H,24,25)/t22-/m1/s1
InChIKeyMRIXKQNAJQHADY-JOCHJYFZSA-N
XLogP4.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
4-iodo-N-[(2-methylphenyl)-phenylmethyl]benzamide
CID 132610512
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide
CID 93172718
3-fluoro-4-methoxy-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 100613122
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
2-methyl-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 28578946
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
N-[(R)-(2-methylphenyl)-phenylmethyl]-4-piperidin-1-ylbenzamide
CID 93487464
3,4,5-trimethoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92647148
3,4,5-trimethoxy-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92647149
4-(methanesulfonamido)-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92678214
N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(methylsulfamoyl)benzamide
CID 100621234

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 100617006) is N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccccc1[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is MRIXKQNAJQHADY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21NO3/c1-16-7-5-6-10-19(16)22(17-8-3-2-4-9-17)24-23(25)18-11-12-20-21(15-18)27-14-13-26-20/h2-12,15,22H,13-14H2,1H3,(H,24,25)/t22-/m1/s1.
What are the key properties of N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 100617006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).