(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide

C22H22BrN3O2 — CID 94837990

IUPAC(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
SMILESCO[C@@H](C(=O)N/N=C\c1cc(C)n(-c2ccc(Br)cc2)c1C)c1ccccc1
InChIInChI=1S/C22H22BrN3O2/c1-15-13-18(16(2)26(15)20-11-9-19(23)10-12-20)14-24-25-22(27)21(28-3)17-7-5-4-6-8-17/h4-14,21H,1-3H3,(H,25,27)/b24-14-/t21-/m1/s1
InChIKeyQHWJTQHBFMQQBK-ZPZBNPFISA-N
MW440.34 g/mol
LogP4.69
Rot. Bonds6

About (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide

(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide (PubChem CID 94837990) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
PubChem CID94837990
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
SMILESCO[C@@H](C(=O)N/N=C\c1cc(C)n(-c2ccc(Br)cc2)c1C)c1ccccc1
InChIInChI=1S/C22H22BrN3O2/c1-15-13-18(16(2)26(15)20-11-9-19(23)10-12-20)14-24-25-22(27)21(28-3)17-7-5-4-6-8-17/h4-14,21H,1-3H3,(H,25,27)/b24-14-/t21-/m1/s1
InChIKeyQHWJTQHBFMQQBK-ZPZBNPFISA-N
XLogP4.69
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

(2S)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94838551
(2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 5443238
(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 5443236
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136757922
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide
CID 3633990
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
CID 94836482
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 98091144
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 126077273
(2R)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94838542

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide (CID 94837990) is (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide is CO[C@@H](C(=O)N/N=C\c1cc(C)n(-c2ccc(Br)cc2)c1C)c1ccccc1.
What is the InChIKey of (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide?
The InChIKey is QHWJTQHBFMQQBK-ZPZBNPFISA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-15-13-18(16(2)26(15)20-11-9-19(23)10-12-20)14-24-25-22(27)21(28-3)17-7-5-4-6-8-17/h4-14,21H,1-3H3,(H,25,27)/b24-14-/t21-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide?
(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide has a molecular weight of 440.34 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 94837990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).