N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide

C22H33NO4 — CID 99809011

IUPACN-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC[C@@H]1CCCO[C@@H]1C(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H33NO4/c1-21(2,3)19-15(7-6-10-27-19)14-23-20(24)22(4,5)16-8-9-17-18(13-16)26-12-11-25-17/h8-9,13,15,19H,6-7,10-12,14H2,1-5H3,(H,23,24)/t15-,19-/m0/s1
InChIKeyCPWHRBJXKSFIOG-KXBFYZLASA-N
MW375.51 g/mol
LogP3.69
Rot. Bonds4

About N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide

N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide (PubChem CID 99809011) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
PubChem CID99809011
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC NameN-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC[C@@H]1CCCO[C@@H]1C(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H33NO4/c1-21(2,3)19-15(7-6-10-27-19)14-23-20(24)22(4,5)16-8-9-17-18(13-16)26-12-11-25-17/h8-9,13,15,19H,6-7,10-12,14H2,1-5H3,(H,23,24)/t15-,19-/m0/s1
InChIKeyCPWHRBJXKSFIOG-KXBFYZLASA-N
XLogP3.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(ethylamino)ethyl]-2-methylpropanamide
CID 119504951
N-cyclooctyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52794924
4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
CID 119330460
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99809107
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113197929
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 113197919
N-[(2-tert-butyloxan-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide
CID 119135959
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51099771
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52795053
1-[(2-tert-butyloxan-3-yl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 111428448
3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea
CID 99809170

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide?
The IUPAC name of N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide (CID 99809011) is N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide.
What is the SMILES notation for N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide?
The canonical SMILES for N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide is CC(C)(C(=O)NC[C@@H]1CCCO[C@@H]1C(C)(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide?
The InChIKey is CPWHRBJXKSFIOG-KXBFYZLASA-N. The full InChI is InChI=1S/C22H33NO4/c1-21(2,3)19-15(7-6-10-27-19)14-23-20(24)22(4,5)16-8-9-17-18(13-16)26-12-11-25-17/h8-9,13,15,19H,6-7,10-12,14H2,1-5H3,(H,23,24)/t15-,19-/m0/s1.
What are the key properties of N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide?
N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide has a molecular weight of 375.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide is sourced from PubChem (CID 99809011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).