(2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide

C31H36N4O4 — CID 131725421

IUPAC(2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1CC(=NOCc2ccccc2)CN1C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H36N4O4/c1-3-34(4-2)20-19-32-30(36)29-21-26(33-38-23-24-11-7-5-8-12-24)22-35(29)31(37)25-15-17-28(18-16-25)39-27-13-9-6-10-14-27/h5-18,29H,3-4,19-23H2,1-2H3,(H,32,36)/t29-/m0/s1
InChIKeyFFBHRLLETLOWDQ-LJAQVGFWSA-N
MW528.65 g/mol
LogP4.72
Rot. Bonds12

About (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide

(2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide (PubChem CID 131725421) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide
PubChem CID131725421
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name(2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1CC(=NOCc2ccccc2)CN1C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H36N4O4/c1-3-34(4-2)20-19-32-30(36)29-21-26(33-38-23-24-11-7-5-8-12-24)22-35(29)31(37)25-15-17-28(18-16-25)39-27-13-9-6-10-14-27/h5-18,29H,3-4,19-23H2,1-2H3,(H,32,36)/t29-/m0/s1
InChIKeyFFBHRLLETLOWDQ-LJAQVGFWSA-N
XLogP4.72
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide (CID 131725421) is (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide is CCN(CC)CCNC(=O)[C@@H]1CC(=NOCc2ccccc2)CN1C(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide?
The InChIKey is FFBHRLLETLOWDQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-3-34(4-2)20-19-32-30(36)29-21-26(33-38-23-24-11-7-5-8-12-24)22-35(29)31(37)25-15-17-28(18-16-25)39-27-13-9-6-10-14-27/h5-18,29H,3-4,19-23H2,1-2H3,(H,32,36)/t29-/m0/s1.
What are the key properties of (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide?
(2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(diethylamino)ethyl]-1-(4-phenoxybenzoyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide is sourced from PubChem (CID 131725421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).