N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide

C22H26N2O4 — CID 133179608

IUPACN-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
SMILESCCC(C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1
InChIInChI=1S/C22H26N2O4/c1-3-16(2)28-20-12-8-18(9-13-20)23-21(25)22(14-4-5-15-22)17-6-10-19(11-7-17)24(26)27/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,25)
InChIKeyGCLFUWXHDOSTIA-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.22
Rot. Bonds7

About N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide

N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide (PubChem CID 133179608) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
PubChem CID133179608
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
SMILESCCC(C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1
InChIInChI=1S/C22H26N2O4/c1-3-16(2)28-20-12-8-18(9-13-20)23-21(25)22(14-4-5-15-22)17-6-10-19(11-7-17)24(26)27/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,25)
InChIKeyGCLFUWXHDOSTIA-UHFFFAOYSA-N
XLogP5.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2-ethoxyethoxy)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659626
N-(4-methoxyphenyl)-1-[4-[[2-(4-nitrophenyl)acetyl]amino]phenyl]cyclopentane-1-carboxamide
CID 2958215
N-(4-butan-2-yloxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 133245841
N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659441
N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 100745217
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272
1-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 100789042
N-(4-butan-2-yloxyphenyl)-4-phenyloxane-4-carboxamide
CID 133187943
N-[4-[(2S)-butan-2-yl]oxyphenyl]-4-phenyloxane-4-carboxamide
CID 94646439
ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100719321
N-(6-ethoxy-3-pyridinyl)-1-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 100770596
1-amino-N-(4-butan-2-yloxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119298195

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide (CID 133179608) is N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide is CCC(C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1.
What is the InChIKey of N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The InChIKey is GCLFUWXHDOSTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-16(2)28-20-12-8-18(9-13-20)23-21(25)22(14-4-5-15-22)17-6-10-19(11-7-17)24(26)27/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,25).
What are the key properties of N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 133179608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).