N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide

C22H27N3O4 — CID 100769324

IUPACN-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
SMILESCCCCOc1ncc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1C
InChIInChI=1S/C22H27N3O4/c1-3-4-13-29-20-16(2)14-18(15-23-20)24-21(26)22(11-5-6-12-22)17-7-9-19(10-8-17)25(27)28/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26)
InChIKeyPETCEZJBVCOTMW-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.93
Rot. Bonds8

About N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide

N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide (PubChem CID 100769324) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
PubChem CID100769324
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
SMILESCCCCOc1ncc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1C
InChIInChI=1S/C22H27N3O4/c1-3-4-13-29-20-16(2)14-18(15-23-20)24-21(26)22(11-5-6-12-22)17-7-9-19(10-8-17)25(27)28/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26)
InChIKeyPETCEZJBVCOTMW-UHFFFAOYSA-N
XLogP4.93
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-6-propoxy-3-pyridinyl)-1-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 100770671
N-(6-butoxy-5-methyl-3-pyridinyl)-1-phenylcyclopentane-1-carboxamide
CID 100769199
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100769468
N-(3-methyl-4-propoxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659685
1-(4-chlorophenyl)-N-[6-(2-methoxyethoxy)-5-methyl-3-pyridinyl]cyclohexane-1-carboxamide
CID 100771355
N-(6-ethoxy-5-methyl-3-pyridinyl)-1-phenylcyclohexane-1-carboxamide
CID 100770531
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(2,4-dichlorophenyl)cyclohexane-1-carboxamide
CID 100771758
N-(6-ethoxy-3-pyridinyl)-1-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 100770596
N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100769274
1-methyl-N-(5-methyl-6-propoxy-3-pyridinyl)cyclopentane-1-carboxamide
CID 100773790
N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide
CID 100777054
N-[4-(2-ethoxyethoxy)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659626

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide (CID 100769324) is N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide is CCCCOc1ncc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1C.
What is the InChIKey of N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The InChIKey is PETCEZJBVCOTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-4-13-29-20-16(2)14-18(15-23-20)24-21(26)22(11-5-6-12-22)17-7-9-19(10-8-17)25(27)28/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26).
What are the key properties of N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 100769324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).