N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

C20H31N3O2 — CID 56826998

IUPACN-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCC(C)OCc1cccc(NC(=O)N2CCCC2CN2CCCC2)c1
InChIInChI=1S/C20H31N3O2/c1-16(2)25-15-17-7-5-8-18(13-17)21-20(24)23-12-6-9-19(23)14-22-10-3-4-11-22/h5,7-8,13,16,19H,3-4,6,9-12,14-15H2,1-2H3,(H,21,24)
InChIKeyLEHZXDCIUFPHFQ-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.70
Rot. Bonds6

About N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 56826998) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID56826998
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCC(C)OCc1cccc(NC(=O)N2CCCC2CN2CCCC2)c1
InChIInChI=1S/C20H31N3O2/c1-16(2)25-15-17-7-5-8-18(13-17)21-20(24)23-12-6-9-19(23)14-22-10-3-4-11-22/h5,7-8,13,16,19H,3-4,6,9-12,14-15H2,1-2H3,(H,21,24)
InChIKeyLEHZXDCIUFPHFQ-UHFFFAOYSA-N
XLogP3.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 95235839
(2R)-N-(4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 94821286
N-[3-(methoxymethyl)phenyl]-2-(sulfamoylmethyl)piperidine-1-carboxamide
CID 126839206
3-(3-amino-3-oxopropyl)-N-[3-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxamide
CID 56826999
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209
(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
(2R)-2-[(2S)-2-hydroxypropyl]-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]pyrrolidine-1-carboxamide
CID 124855855
2-[1-[(3-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61189756
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
N-[3-(aminomethyl)phenyl]-2-propylpiperidine-1-carboxamide
CID 83055508
N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 56827021

Frequently Asked Questions

What is the IUPAC name of N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 56826998) is N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is CC(C)OCc1cccc(NC(=O)N2CCCC2CN2CCCC2)c1.
What is the InChIKey of N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is LEHZXDCIUFPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(2)25-15-17-7-5-8-18(13-17)21-20(24)23-12-6-9-19(23)14-22-10-3-4-11-22/h5,7-8,13,16,19H,3-4,6,9-12,14-15H2,1-2H3,(H,21,24).
What are the key properties of N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 56826998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).