N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C18H28N2O2 — CID 111443632

IUPACN-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1ccc(CCNC(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C18H28N2O2/c1-18(2,3)16-6-4-14(5-7-16)8-10-19-17(22)20-11-9-15(12-20)13-21/h4-7,15,21H,8-13H2,1-3H3,(H,19,22)
InChIKeyXNGJNYIKMAHNFB-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.55
Rot. Bonds4

About N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111443632) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111443632
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC NameN-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1ccc(CCNC(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C18H28N2O2/c1-18(2,3)16-6-4-14(5-7-16)8-10-19-17(22)20-11-9-15(12-20)13-21/h4-7,15,21H,8-13H2,1-3H3,(H,19,22)
InChIKeyXNGJNYIKMAHNFB-UHFFFAOYSA-N
XLogP2.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-ethylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111435204
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
3-(hydroxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 62371161
4-(hydroxymethyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperidine-1-carboxamide
CID 110896048
3-(hydroxymethyl)-N-[2-(6-methyl-3-pyridinyl)ethyl]piperidine-1-carboxamide
CID 111117261
N-[2-(4-tert-butylphenyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 46442102
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040
3-(hydroxymethyl)-N-[2-(3-methyl-4-pyridinyl)ethyl]pyrrolidine-1-carboxamide
CID 109399149
1-N-[2-(4-tert-butylphenyl)ethyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
CID 51122160
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
3-(hydroxymethyl)-N-(4-methylpentyl)pyrrolidine-1-carboxamide
CID 111443668
(3R)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 126445479

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111443632) is N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is CC(C)(C)c1ccc(CCNC(=O)N2CCC(CO)C2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is XNGJNYIKMAHNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-18(2,3)16-6-4-14(5-7-16)8-10-19-17(22)20-11-9-15(12-20)13-21/h4-7,15,21H,8-13H2,1-3H3,(H,19,22).
What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 304.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).