(2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide

C18H27N3O — CID 126435420

IUPAC(2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCC[C@H]1C=CCN1C(=O)NCCN(C)CCc1ccccc1
InChIInChI=1S/C18H27N3O/c1-3-17-10-7-13-21(17)18(22)19-12-15-20(2)14-11-16-8-5-4-6-9-16/h4-10,17H,3,11-15H2,1-2H3,(H,19,22)/t17-/m0/s1
InChIKeyXKNWSPFQPBMVLP-KRWDZBQOSA-N
MW301.43 g/mol
LogP2.52
Rot. Bonds7

About (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide

(2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide (PubChem CID 126435420) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide
PubChem CID126435420
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCC[C@H]1C=CCN1C(=O)NCCN(C)CCc1ccccc1
InChIInChI=1S/C18H27N3O/c1-3-17-10-7-13-21(17)18(22)19-12-15-20(2)14-11-16-8-5-4-6-9-16/h4-10,17H,3,11-15H2,1-2H3,(H,19,22)/t17-/m0/s1
InChIKeyXKNWSPFQPBMVLP-KRWDZBQOSA-N
XLogP2.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide (CID 126435420) is (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide is CC[C@H]1C=CCN1C(=O)NCCN(C)CCc1ccccc1.
What is the InChIKey of (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is XKNWSPFQPBMVLP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-17-10-7-13-21(17)18(22)19-12-15-20(2)14-11-16-8-5-4-6-9-16/h4-10,17H,3,11-15H2,1-2H3,(H,19,22)/t17-/m0/s1.
What are the key properties of (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide?
(2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 126435420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).