N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide

C27H38N2O2 — CID 3108313

IUPACN-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
SMILESCCCCCCCCCCOc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1
InChIInChI=1S/C27H38N2O2/c1-2-3-4-5-6-7-8-12-21-31-26-17-15-25(16-18-26)28-27(30)29-20-19-24(22-29)23-13-10-9-11-14-23/h9-11,13-18,24H,2-8,12,19-22H2,1H3,(H,28,30)
InChIKeyJAFXHYHJAGKIFH-UHFFFAOYSA-N
MW422.61 g/mol
LogP7.23
Rot. Bonds12

About N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide

N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide (PubChem CID 3108313) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
PubChem CID3108313
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC NameN-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
SMILESCCCCCCCCCCOc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1
InChIInChI=1S/C27H38N2O2/c1-2-3-4-5-6-7-8-12-21-31-26-17-15-25(16-18-26)28-27(30)29-20-19-24(22-29)23-13-10-9-11-14-23/h9-11,13-18,24H,2-8,12,19-22H2,1H3,(H,28,30)
InChIKeyJAFXHYHJAGKIFH-UHFFFAOYSA-N
XLogP7.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-3-(4-phenylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139858
(3R)-N-[3-(2-methoxyethoxy)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 95592117
N-(4-butoxyphenyl)piperidine-1-carboxamide
CID 3042761
1-acetyl-N-(4-hexoxyphenyl)piperidine-4-carboxamide
CID 108792203
3-(1H-benzimidazol-2-yl)-N-(4-butoxyphenyl)azetidine-1-carboxamide
CID 90505848
N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150142
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354
N-(4-butoxyphenyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 121161062
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
3-phenyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 86871510
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029

Frequently Asked Questions

What is the IUPAC name of N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide (CID 3108313) is N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide is CCCCCCCCCCOc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1.
What is the InChIKey of N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is JAFXHYHJAGKIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-2-3-4-5-6-7-8-12-21-31-26-17-15-25(16-18-26)28-27(30)29-20-19-24(22-29)23-13-10-9-11-14-23/h9-11,13-18,24H,2-8,12,19-22H2,1H3,(H,28,30).
What are the key properties of N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide?
N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 422.61 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 3108313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).