(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide

C19H24BrN3O2 — CID 9153663

IUPAC(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Oc2cccc(Br)c2)c(C)n1C(C)C
InChIInChI=1S/C19H24BrN3O2/c1-12(2)23-13(3)9-16(14(23)4)11-21-22-19(24)15(5)25-18-8-6-7-17(20)10-18/h6-12,15H,1-5H3,(H,22,24)/b21-11-/t15-/m0/s1
InChIKeyNZJZVXSTRRNGCH-SYZMQFJCSA-N
MW406.32 g/mol
LogP4.37
Rot. Bonds6

About (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide

(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide (PubChem CID 9153663) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide
PubChem CID9153663
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Name(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Oc2cccc(Br)c2)c(C)n1C(C)C
InChIInChI=1S/C19H24BrN3O2/c1-12(2)23-13(3)9-16(14(23)4)11-21-22-19(24)15(5)25-18-8-6-7-17(20)10-18/h6-12,15H,1-5H3,(H,22,24)/b21-11-/t15-/m0/s1
InChIKeyNZJZVXSTRRNGCH-SYZMQFJCSA-N
XLogP4.37
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9154560
(2S)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784407
(2R)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784413
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)propanamide
CID 135604305
2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide
CID 3791955
(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
CID 4303081
N-[(3-bromophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4061688
(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide
CID 9245474
N-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3389897
(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136869276
2-(4-bromophenoxy)-N-[(2,3-dichlorophenyl)methylideneamino]propanamide
CID 4671273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide (CID 9153663) is (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide is Cc1cc(/C=N\NC(=O)[C@H](C)Oc2cccc(Br)c2)c(C)n1C(C)C.
What is the InChIKey of (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide?
The InChIKey is NZJZVXSTRRNGCH-SYZMQFJCSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-12(2)23-13(3)9-16(14(23)4)11-21-22-19(24)15(5)25-18-8-6-7-17(20)10-18/h6-12,15H,1-5H3,(H,22,24)/b21-11-/t15-/m0/s1.
What are the key properties of (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide?
(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide has a molecular weight of 406.32 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide is sourced from PubChem (CID 9153663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).