N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide

C22H24N2O5 — CID 43067806

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O5/c1-15-17(5-4-6-18(15)24(26)27)21(25)23-14-22(9-2-3-10-22)16-7-8-19-20(13-16)29-12-11-28-19/h4-8,13H,2-3,9-12,14H2,1H3,(H,23,25)
InChIKeyKMRDLSJRCUXMTD-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.92
Rot. Bonds5

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 43067806) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
PubChem CID43067806
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O5/c1-15-17(5-4-6-18(15)24(26)27)21(25)23-14-22(9-2-3-10-22)16-7-8-19-20(13-16)29-12-11-28-19/h4-8,13H,2-3,9-12,14H2,1H3,(H,23,25)
InChIKeyKMRDLSJRCUXMTD-UHFFFAOYSA-N
XLogP3.92
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 115362547
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55452265
3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide
CID 119697137
1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369460
2-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-nitrobenzamide
CID 43005191
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-ethylthiophene-2-carboxamide
CID 60566864
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 46418035
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 17401270
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
CID 60578104

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide (CID 43067806) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is KMRDLSJRCUXMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15-17(5-4-6-18(15)24(26)27)21(25)23-14-22(9-2-3-10-22)16-7-8-19-20(13-16)29-12-11-28-19/h4-8,13H,2-3,9-12,14H2,1H3,(H,23,25).
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 396.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43067806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).