N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

C26H27N3O7 — CID 4660130

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O7/c1-17(2)28(26(31)20-8-6-18(3)22(12-20)29(32)33)15-25(30)27(14-21-5-4-10-34-21)13-19-7-9-23-24(11-19)36-16-35-23/h4-12,17H,13-16H2,1-3H3
InChIKeyHOTCXTXNFIWNRZ-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.30
Rot. Bonds9

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (PubChem CID 4660130) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
PubChem CID4660130
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O7/c1-17(2)28(26(31)20-8-6-18(3)22(12-20)29(32)33)15-25(30)27(14-21-5-4-10-34-21)13-19-7-9-23-24(11-19)36-16-35-23/h4-12,17H,13-16H2,1-3H3
InChIKeyHOTCXTXNFIWNRZ-UHFFFAOYSA-N
XLogP4.30
TPSA115.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 4179115
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4117550
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4068535
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 4252861
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
CID 3556622
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 5186696
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
CID 3247733
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3355018
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4077906
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 1057025
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-2-methylpropanamide
CID 5038218
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5094911

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (CID 4660130) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is HOTCXTXNFIWNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-17(2)28(26(31)20-8-6-18(3)22(12-20)29(32)33)15-25(30)27(14-21-5-4-10-34-21)13-19-7-9-23-24(11-19)36-16-35-23/h4-12,17H,13-16H2,1-3H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 493.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 4660130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).