N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide

C22H20N2O5 — CID 112989157

IUPACN-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3ccc4c(c3)OCO4)cc2)cc1OC
InChIInChI=1S/C22H20N2O5/c1-26-18-9-3-14(11-20(18)27-2)22(25)24-16-6-4-15(5-7-16)23-17-8-10-19-21(12-17)29-13-28-19/h3-12,23H,13H2,1-2H3,(H,24,25)
InChIKeyBTUXSDCBLZIUBN-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.43
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide

N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide (PubChem CID 112989157) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
PubChem CID112989157
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC NameN-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3ccc4c(c3)OCO4)cc2)cc1OC
InChIInChI=1S/C22H20N2O5/c1-26-18-9-3-14(11-20(18)27-2)22(25)24-16-6-4-15(5-7-16)23-17-8-10-19-21(12-17)29-13-28-19/h3-12,23H,13H2,1-2H3,(H,24,25)
InChIKeyBTUXSDCBLZIUBN-UHFFFAOYSA-N
XLogP4.43
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 27648546
N-(1,3-benzodioxol-5-yl)-3,5-dimethoxy-4-methylbenzamide
CID 2640874
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 26908303
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2980923
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxybenzamide
CID 1000603
N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 2205336
N-[4-(3,4-dimethoxyanilino)phenyl]-4-methoxybenzamide
CID 112987995
N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide
CID 112988010
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide (CID 112989157) is N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(Nc3ccc4c(c3)OCO4)cc2)cc1OC.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide?
The InChIKey is BTUXSDCBLZIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-26-18-9-3-14(11-20(18)27-2)22(25)24-16-6-4-15(5-7-16)23-17-8-10-19-21(12-17)29-13-28-19/h3-12,23H,13H2,1-2H3,(H,24,25).
What are the key properties of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide?
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide has a molecular weight of 392.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 112989157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).