N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide

C18H28N2O3 — CID 66993193

IUPACN-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCOCc1ccc(NC(=O)C2NCCC2O)cc1
InChIInChI=1S/C18H28N2O3/c1-2-3-4-5-12-23-13-14-6-8-15(9-7-14)20-18(22)17-16(21)10-11-19-17/h6-9,16-17,19,21H,2-5,10-13H2,1H3,(H,20,22)
InChIKeyBGEJUGOKFSPFHZ-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.44
Rot. Bonds9

About N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide

N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 66993193) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID66993193
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC NameN-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCOCc1ccc(NC(=O)C2NCCC2O)cc1
InChIInChI=1S/C18H28N2O3/c1-2-3-4-5-12-23-13-14-6-8-15(9-7-14)20-18(22)17-16(21)10-11-19-17/h6-9,16-17,19,21H,2-5,10-13H2,1H3,(H,20,22)
InChIKeyBGEJUGOKFSPFHZ-UHFFFAOYSA-N
XLogP2.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
CID 70668594
(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 45256009
(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide
CID 45256011
N-[4-(3-cyclohexylpropyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 75103478
N-[4-(ethoxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 71987055
1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone
CID 58507095
4-(hexoxymethyl)phenol
CID 14816980
N-(4-decylphenyl)piperidine-4-carboxamide;hydrochloride
CID 162755830
N-(4-ethylphenyl)-3-methylpiperidine-2-carboxamide
CID 55060316
3-methyl-N-[4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 102778022
(2S)-N-(4-butylphenyl)pyrrolidine-2-carboxamide
CID 61156078
1-methyl-4-(octoxymethyl)benzene
CID 86156710

Frequently Asked Questions

What is the IUPAC name of N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide (CID 66993193) is N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide is CCCCCCOCc1ccc(NC(=O)C2NCCC2O)cc1.
What is the InChIKey of N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is BGEJUGOKFSPFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-2-3-4-5-12-23-13-14-6-8-15(9-7-14)20-18(22)17-16(21)10-11-19-17/h6-9,16-17,19,21H,2-5,10-13H2,1H3,(H,20,22).
What are the key properties of N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide?
N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 66993193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).