N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide

C29H25NO4 — CID 42709511

IUPACN-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H25NO4/c1-32-25-15-12-21(13-16-25)19-30(29(31)24-14-17-26-27(18-24)34-20-33-26)28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-18,28H,19-20H2,1H3
InChIKeyVYTGXVMQEJHPKY-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.86
Rot. Bonds7

About N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide

N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42709511) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42709511
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC NameN-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H25NO4/c1-32-25-15-12-21(13-16-25)19-30(29(31)24-14-17-26-27(18-24)34-20-33-26)28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-18,28H,19-20H2,1H3
InChIKeyVYTGXVMQEJHPKY-UHFFFAOYSA-N
XLogP5.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 55552023
N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42657111
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-[3-(4-methoxyphenyl)-2-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 110288459
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 98183190
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 133238734
N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113055037
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
N-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 5260694

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 42709511) is N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VYTGXVMQEJHPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-32-25-15-12-21(13-16-25)19-30(29(31)24-14-17-26-27(18-24)34-20-33-26)28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-18,28H,19-20H2,1H3.
What are the key properties of N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42709511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).