[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C27H28N4O3 — CID 24590066

IUPAC[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)NC(c3ccccc3)c3nccn3C)c2C)cc1
InChIInChI=1S/C27H28N4O3/c1-18-10-12-22(13-11-18)31-19(2)16-23(20(31)3)27(33)34-17-24(32)29-25(21-8-6-5-7-9-21)26-28-14-15-30(26)4/h5-16,25H,17H2,1-4H3,(H,29,32)
InChIKeyLMTBJSBQIHIJFW-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.20
Rot. Bonds7

About [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 24590066) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID24590066
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)NC(c3ccccc3)c3nccn3C)c2C)cc1
InChIInChI=1S/C27H28N4O3/c1-18-10-12-22(13-11-18)31-19(2)16-23(20(31)3)27(33)34-17-24(32)29-25(21-8-6-5-7-9-21)26-28-14-15-30(26)4/h5-16,25H,17H2,1-4H3,(H,29,32)
InChIKeyLMTBJSBQIHIJFW-UHFFFAOYSA-N
XLogP4.20
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 41470771
2-(2-bromo-4-methylphenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25366977
2-(2-chloro-5-methylphenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25325555
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 24590070
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175456
4-(2,5-dimethylphenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 25334647
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate
CID 24595021
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 17424139
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 17403353

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 24590066) is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)NC(c3ccccc3)c3nccn3C)c2C)cc1.
What is the InChIKey of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is LMTBJSBQIHIJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-10-12-22(13-11-18)31-19(2)16-23(20(31)3)27(33)34-17-24(32)29-25(21-8-6-5-7-9-21)26-28-14-15-30(26)4/h5-16,25H,17H2,1-4H3,(H,29,32).
What are the key properties of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 24590066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).