N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide

C22H24N2O5 — CID 60578104

IUPACN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C22H24N2O5/c25-21(12-16-4-7-18(8-5-16)24(26)27)23-14-22(10-2-1-3-11-22)17-6-9-19-20(13-17)29-15-28-19/h4-9,13H,1-3,10-12,14-15H2,(H,23,25)
InChIKeyRZDXWRRYIGZNJN-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.88
Rot. Bonds6

About N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide

N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide (PubChem CID 60578104) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
PubChem CID60578104
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C22H24N2O5/c25-21(12-16-4-7-18(8-5-16)24(26)27)23-14-22(10-2-1-3-11-22)17-6-9-19-20(13-17)29-15-28-19/h4-9,13H,1-3,10-12,14-15H2,(H,23,25)
InChIKeyRZDXWRRYIGZNJN-UHFFFAOYSA-N
XLogP3.88
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.88
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

2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide
CID 46405004
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 47050546
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 60578282
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
4-acetyl-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60578105
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 43067806

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide (CID 60578104) is N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is RZDXWRRYIGZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-21(12-16-4-7-18(8-5-16)24(26)27)23-14-22(10-2-1-3-11-22)17-6-9-19-20(13-17)29-15-28-19/h4-9,13H,1-3,10-12,14-15H2,(H,23,25).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide?
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 396.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 60578104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).