[2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone

C24H32N2O2 — CID 139353533

IUPAC[2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone
SMILESCC(Nc1ccccc1C(=O)c1ccccc1)[C@@H]1CCCN1COC(C)(C)C
InChIInChI=1S/C24H32N2O2/c1-18(22-15-10-16-26(22)17-28-24(2,3)4)25-21-14-9-8-13-20(21)23(27)19-11-6-5-7-12-19/h5-9,11-14,18,22,25H,10,15-17H2,1-4H3/t18?,22-/m0/s1
InChIKeyAVYPTOFCODZDIA-YSYXNDDBSA-N
MW380.53 g/mol
LogP4.95
Rot. Bonds7

About [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone

[2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone (PubChem CID 139353533) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone
PubChem CID139353533
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name[2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone
SMILESCC(Nc1ccccc1C(=O)c1ccccc1)[C@@H]1CCCN1COC(C)(C)C
InChIInChI=1S/C24H32N2O2/c1-18(22-15-10-16-26(22)17-28-24(2,3)4)25-21-14-9-8-13-20(21)23(27)19-11-6-5-7-12-19/h5-9,11-14,18,22,25H,10,15-17H2,1-4H3/t18?,22-/m0/s1
InChIKeyAVYPTOFCODZDIA-YSYXNDDBSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone?
The IUPAC name of [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone (CID 139353533) is [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone is CC(Nc1ccccc1C(=O)c1ccccc1)[C@@H]1CCCN1COC(C)(C)C.
What is the InChIKey of [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone?
The InChIKey is AVYPTOFCODZDIA-YSYXNDDBSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-18(22-15-10-16-26(22)17-28-24(2,3)4)25-21-14-9-8-13-20(21)23(27)19-11-6-5-7-12-19/h5-9,11-14,18,22,25H,10,15-17H2,1-4H3/t18?,22-/m0/s1.
What are the key properties of [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone?
[2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone has a molecular weight of 380.53 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 139353533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).