4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile

C19H27N3O3 — CID 49248820

IUPAC4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile
SMILESCOc1ccc(CNC(C)CN2CCCC2=O)cc1OCCCC#N
InChIInChI=1S/C19H27N3O3/c1-15(14-22-10-5-6-19(22)23)21-13-16-7-8-17(24-2)18(12-16)25-11-4-3-9-20/h7-8,12,15,21H,3-6,10-11,13-14H2,1-2H3
InChIKeyYCGKDMPLEWLNRQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.48
Rot. Bonds10

About 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile

4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile (PubChem CID 49248820) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile
PubChem CID49248820
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile
SMILESCOc1ccc(CNC(C)CN2CCCC2=O)cc1OCCCC#N
InChIInChI=1S/C19H27N3O3/c1-15(14-22-10-5-6-19(22)23)21-13-16-7-8-17(24-2)18(12-16)25-11-4-3-9-20/h7-8,12,15,21H,3-6,10-11,13-14H2,1-2H3
InChIKeyYCGKDMPLEWLNRQ-UHFFFAOYSA-N
XLogP2.48
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propyl]pyrrolidin-2-one
CID 62096164
1-[2-[(4-ethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 60930964
1-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropyl]pyrrolidin-2-one
CID 10980871
4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
CID 56823435
methyl 5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]furan-2-carboxylate
CID 60931463
1-[2-[(1-methylpyrrol-3-yl)methylamino]propyl]pyrrolidin-2-one
CID 66399198
1-[2-[(2,4,6-trimethylphenyl)methylamino]propyl]pyrrolidin-2-one
CID 60936524
N-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 39356684
1-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propyl]pyrrolidin-2-one
CID 60931344
N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine
CID 61481181
1-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methylamino]propyl]pyrrolidin-2-one
CID 62406382
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile (CID 49248820) is 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile is COc1ccc(CNC(C)CN2CCCC2=O)cc1OCCCC#N.
What is the InChIKey of 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile?
The InChIKey is YCGKDMPLEWLNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-15(14-22-10-5-6-19(22)23)21-13-16-7-8-17(24-2)18(12-16)25-11-4-3-9-20/h7-8,12,15,21H,3-6,10-11,13-14H2,1-2H3.
What are the key properties of 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile?
4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile has a molecular weight of 345.44 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 49248820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).