3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide

C20H32N2O3 — CID 111444071

IUPAC3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide
SMILESCC(C)COc1ccc(C(C)(C)CNC(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C20H32N2O3/c1-15(2)13-25-18-7-5-17(6-8-18)20(3,4)14-21-19(24)22-10-9-16(11-22)12-23/h5-8,15-16,23H,9-14H2,1-4H3,(H,21,24)
InChIKeyYKZBXXSORNJVEZ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.02
Rot. Bonds7

About 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide (PubChem CID 111444071) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide
PubChem CID111444071
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide
SMILESCC(C)COc1ccc(C(C)(C)CNC(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C20H32N2O3/c1-15(2)13-25-18-7-5-17(6-8-18)20(3,4)14-21-19(24)22-10-9-16(11-22)12-23/h5-8,15-16,23H,9-14H2,1-4H3,(H,21,24)
InChIKeyYKZBXXSORNJVEZ-UHFFFAOYSA-N
XLogP3.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethylamino)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]acetamide
CID 119778674
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 126770196
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]cyclopropanamine
CID 62595732
(2S)-2-amino-3-methyl-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]butanamide
CID 86813594
3-(hydroxymethyl)-N-(5-methylhexan-2-yl)pyrrolidine-1-carboxamide
CID 111443461
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]-2-pyrrolidin-2-ylacetamide
CID 119778688
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]piperidine-3-carboxamide;hydrochloride
CID 119320715
N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443632
4-(1-hydroxyethyl)-N-(2-methyl-2-phenylpropyl)piperidine-1-carboxamide
CID 111438231
3-amino-2-methyl-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]butanamide;hydrochloride
CID 120500609
N-[2-(4-chlorophenoxy)propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111509002
4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
CID 122031136

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide (CID 111444071) is 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide is CC(C)COc1ccc(C(C)(C)CNC(=O)N2CCC(CO)C2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide?
The InChIKey is YKZBXXSORNJVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15(2)13-25-18-7-5-17(6-8-18)20(3,4)14-21-19(24)22-10-9-16(11-22)12-23/h5-8,15-16,23H,9-14H2,1-4H3,(H,21,24).
What are the key properties of 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111444071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).