N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide

C27H30N2O4 — CID 100745217

IUPACN-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)c2ccccc12
InChIInChI=1S/C27H30N2O4/c1-3-19(2)33-25-16-15-24(22-9-5-6-10-23(22)25)28-26(30)27(17-7-4-8-18-27)20-11-13-21(14-12-20)29(31)32/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeySJUIYJFZLVJDJV-IBGZPJMESA-N
MW446.55 g/mol
LogP6.77
Rot. Bonds7

About N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide

N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 100745217) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID100745217
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)c2ccccc12
InChIInChI=1S/C27H30N2O4/c1-3-19(2)33-25-16-15-24(22-9-5-6-10-23(22)25)28-26(30)27(17-7-4-8-18-27)20-11-13-21(14-12-20)29(31)32/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeySJUIYJFZLVJDJV-IBGZPJMESA-N
XLogP6.77
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.77
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-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100745808
N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 133179608
N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-ethoxycyclopentane-1-carboxamide
CID 100761838
N-(4-butan-2-yloxynaphthalen-1-yl)-1-propoxycycloheptane-1-carboxamide
CID 133205425
N-[4-(2-methylpropoxy)naphthalen-1-yl]-1-phenylcyclopentane-1-carboxamide
CID 100719168
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272
1-(4-methoxyphenyl)-N-[4-(2-methylpropoxy)naphthalen-1-yl]cyclohexane-1-carboxamide
CID 100747706
N-(4-butan-2-yloxynaphthalen-1-yl)-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 133203978
ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100719321
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744362
cis-(1R,3R)-N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762964
2-bromo-N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-2-methylpropanamide
CID 100751670

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide (CID 100745217) is N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide is CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)c2ccccc12.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is SJUIYJFZLVJDJV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-19(2)33-25-16-15-24(22-9-5-6-10-23(22)25)28-26(30)27(17-7-4-8-18-27)20-11-13-21(14-12-20)29(31)32/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3,(H,28,30)/t19-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide?
N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-(4-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100745217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).