(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide

C22H24BrN3O3 — CID 126164758

IUPAC(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C22H24BrN3O3/c1-2-3-12-29-20-10-4-16(5-11-20)14-24-25-22(28)17-13-21(27)26(15-17)19-8-6-18(23)7-9-19/h4-11,14,17H,2-3,12-13,15H2,1H3,(H,25,28)/b24-14-/t17-/m0/s1
InChIKeyXMRKTGYATWCPHZ-PDESAOGPSA-N
MW458.36 g/mol
LogP4.13
Rot. Bonds8

About (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126164758) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
PubChem CID126164758
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C22H24BrN3O3/c1-2-3-12-29-20-10-4-16(5-11-20)14-24-25-22(28)17-13-21(27)26(15-17)19-8-6-18(23)7-9-19/h4-11,14,17H,2-3,12-13,15H2,1H3,(H,25,28)/b24-14-/t17-/m0/s1
InChIKeyXMRKTGYATWCPHZ-PDESAOGPSA-N
XLogP4.13
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 39869217
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2856268
(3R)-N-[(E)-(4-ethylphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39869218
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2883750
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6897458
(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126181938
1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 4052001
N-(4-butoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785661
(3R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126265507
(3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126273303
(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126260914
N-[(4-methylphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 555109

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (CID 126164758) is (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is CCCCOc1ccc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XMRKTGYATWCPHZ-PDESAOGPSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-2-3-12-29-20-10-4-16(5-11-20)14-24-25-22(28)17-13-21(27)26(15-17)19-8-6-18(23)7-9-19/h4-11,14,17H,2-3,12-13,15H2,1H3,(H,25,28)/b24-14-/t17-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126164758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).