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

C23H21NO3 — CID 8798310

IUPAC(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc([C@@H](NC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO3/c1-16-11-13-18(14-12-16)22(17-7-3-2-4-8-17)24-23(25)21-15-26-19-9-5-6-10-20(19)27-21/h2-14,21-22H,15H2,1H3,(H,24,25)/t21-,22-/m0/s1
InChIKeyRSJVHYBYKKHTSN-VXKWHMMOSA-N
MW359.43 g/mol
LogP4.04
Rot. Bonds4

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

(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8798310) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8798310
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc([C@@H](NC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO3/c1-16-11-13-18(14-12-16)22(17-7-3-2-4-8-17)24-23(25)21-15-26-19-9-5-6-10-20(19)27-21/h2-14,21-22H,15H2,1H3,(H,24,25)/t21-,22-/m0/s1
InChIKeyRSJVHYBYKKHTSN-VXKWHMMOSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672024
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549
N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940632
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806
N-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71063723
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8798310) is (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc([C@@H](NC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2)cc1.
What is the InChIKey of (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RSJVHYBYKKHTSN-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H21NO3/c1-16-11-13-18(14-12-16)22(17-7-3-2-4-8-17)24-23(25)21-15-26-19-9-5-6-10-20(19)27-21/h2-14,21-22H,15H2,1H3,(H,24,25)/t21-,22-/m0/s1.
What are the key properties of (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8798310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).