1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one

C20H31N3O2 — CID 97322468

IUPAC1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@H](NCC1(N(C)C)CCOCC1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H31N3O2/c1-16(21-15-20(22(2)3)10-13-25-14-11-20)17-6-8-18(9-7-17)23-12-4-5-19(23)24/h6-9,16,21H,4-5,10-15H2,1-3H3/t16-/m0/s1
InChIKeyRKYNXWOMMVOVSX-INIZCTEOSA-N
MW345.49 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one

1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 97322468) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
PubChem CID97322468
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@H](NCC1(N(C)C)CCOCC1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H31N3O2/c1-16(21-15-20(22(2)3)10-13-25-14-11-20)17-6-8-18(9-7-17)23-12-4-5-19(23)24/h6-9,16,21H,4-5,10-15H2,1-3H3/t16-/m0/s1
InChIKeyRKYNXWOMMVOVSX-INIZCTEOSA-N
XLogP2.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]-N,N-dimethyloxan-4-amine
CID 75428167
1-[4-[(1S)-1-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 124744134
1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103583
N,N-dimethyl-1-[[1-(4-methylphenyl)ethylamino]methyl]cyclopentan-1-amine
CID 81301036
1-[4-[1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 84598087
1-[4-[(1R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97333778
1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 124692405
1-[4-(1-aminoethyl)phenyl]pyrrolidin-2-one
CID 50987521
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
2-(methylamino)-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119755928
1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138016114
1-[4-[(1S)-1-[(2-ethoxy-3-pyridinyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97229902

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one (CID 97322468) is 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one is C[C@H](NCC1(N(C)C)CCOCC1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is RKYNXWOMMVOVSX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(21-15-20(22(2)3)10-13-25-14-11-20)17-6-8-18(9-7-17)23-12-4-5-19(23)24/h6-9,16,21H,4-5,10-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one?
1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 345.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 97322468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).