(3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

C28H25N3O2 — CID 126161540

IUPAC(3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2C[C@@H](C(=O)N/N=C/c3c4ccccc4cc4ccccc34)CC2=O)cc1
InChIInChI=1S/C28H25N3O2/c1-2-19-11-13-23(14-12-19)31-18-22(16-27(31)32)28(33)30-29-17-26-24-9-5-3-7-20(24)15-21-8-4-6-10-25(21)26/h3-15,17,22H,2,16,18H2,1H3,(H,30,33)/b29-17+/t22-/m0/s1
InChIKeyQGRGMOMLMMHWFE-QHFGQAMDSA-N
MW435.53 g/mol
LogP5.06
Rot. Bonds5

About (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126161540) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126161540
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name(3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2C[C@@H](C(=O)N/N=C/c3c4ccccc4cc4ccccc34)CC2=O)cc1
InChIInChI=1S/C28H25N3O2/c1-2-19-11-13-23(14-12-19)31-18-22(16-27(31)32)28(33)30-29-17-26-24-9-5-3-7-20(24)15-21-8-4-6-10-25(21)26/h3-15,17,22H,2,16,18H2,1H3,(H,30,33)/b29-17+/t22-/m0/s1
InChIKeyQGRGMOMLMMHWFE-QHFGQAMDSA-N
XLogP5.06
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(E)-(2-chlorophenyl)methylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126169970
(3R)-N-[(E)-(4-ethylphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39869218
(3R)-1-(4-ethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 6881516
1-(4-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 3116947
(3R)-N-[(Z)-benzylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 5392258
(3S)-1-(4-ethylphenyl)-N-(2-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102168
N-[(Z)-anthracen-9-ylmethylideneamino]-3-methylidenecyclobutane-1-carboxamide
CID 5405849
N-[(4-methylphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 555109
(3S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136794190
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136732448
(3S)-N-(3-ethylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7935157
N-benzhydryl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081987

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 126161540) is (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(N2C[C@@H](C(=O)N/N=C/c3c4ccccc4cc4ccccc34)CC2=O)cc1.
What is the InChIKey of (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QGRGMOMLMMHWFE-QHFGQAMDSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-2-19-11-13-23(14-12-19)31-18-22(16-27(31)32)28(33)30-29-17-26-24-9-5-3-7-20(24)15-21-8-4-6-10-25(21)26/h3-15,17,22H,2,16,18H2,1H3,(H,30,33)/b29-17+/t22-/m0/s1.
What are the key properties of (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126161540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).