(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide

C26H34N4O3 — CID 131726363

IUPAC(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1CC(=NOC)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34N4O3/c1-4-29(5-2)17-16-27-25(31)23-18-22(28-33-3)19-30(23)26(32)24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,23-24H,4-5,16-19H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyFTZAJESCTKEMEN-QHCPKHFHSA-N
MW450.58 g/mol
LogP2.88
Rot. Bonds10

About (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide

(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide (PubChem CID 131726363) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
PubChem CID131726363
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1CC(=NOC)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34N4O3/c1-4-29(5-2)17-16-27-25(31)23-18-22(28-33-3)19-30(23)26(32)24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,23-24H,4-5,16-19H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyFTZAJESCTKEMEN-QHCPKHFHSA-N
XLogP2.88
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide (CID 131726363) is (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide is CCN(CC)CCNC(=O)[C@@H]1CC(=NOC)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The InChIKey is FTZAJESCTKEMEN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-4-29(5-2)17-16-27-25(31)23-18-22(28-33-3)19-30(23)26(32)24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,23-24H,4-5,16-19H2,1-3H3,(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide?
(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide is sourced from PubChem (CID 131726363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).