N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C34H32N2O6 — CID 1431863

IUPACN-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccc3c(c2)OCO3)N(C(=O)c2ccc3c(c2)OCCO3)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C34H32N2O6/c1-21-4-7-25(8-5-21)32(33(37)35-19-24-6-10-29-30(17-24)42-20-41-29)36(27-15-22(2)14-23(3)16-27)34(38)26-9-11-28-31(18-26)40-13-12-39-28/h4-11,14-18,32H,12-13,19-20H2,1-3H3,(H,35,37)/t32-/m0/s1
InChIKeyOMAHFTJNDMAFBT-YTTGMZPUSA-N
MW564.64 g/mol
LogP5.82
Rot. Bonds7

About N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1431863) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1431863
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC NameN-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccc3c(c2)OCO3)N(C(=O)c2ccc3c(c2)OCCO3)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C34H32N2O6/c1-21-4-7-25(8-5-21)32(33(37)35-19-24-6-10-29-30(17-24)42-20-41-29)36(27-15-22(2)14-23(3)16-27)34(38)26-9-11-28-31(18-26)40-13-12-39-28/h4-11,14-18,32H,12-13,19-20H2,1-3H3,(H,35,37)/t32-/m0/s1
InChIKeyOMAHFTJNDMAFBT-YTTGMZPUSA-N
XLogP5.82
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
N-benzyl-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3201536
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410833
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643188
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46342720
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1431863) is N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc([C@@H](C(=O)NCc2ccc3c(c2)OCO3)N(C(=O)c2ccc3c(c2)OCCO3)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OMAHFTJNDMAFBT-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-21-4-7-25(8-5-21)32(33(37)35-19-24-6-10-29-30(17-24)42-20-41-29)36(27-15-22(2)14-23(3)16-27)34(38)26-9-11-28-31(18-26)40-13-12-39-28/h4-11,14-18,32H,12-13,19-20H2,1-3H3,(H,35,37)/t32-/m0/s1.
What are the key properties of N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1431863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).