[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C23H23N3O7 — CID 24531354

IUPAC[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H23N3O7/c1-25-13-17(26(29)30)12-20(25)23(28)33-14-21(27)24-22(15-4-8-18(31-2)9-5-15)16-6-10-19(32-3)11-7-16/h4-13,22H,14H2,1-3H3,(H,24,27)
InChIKeyLAJQYQLZGMDXCF-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.01
Rot. Bonds9

About [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 24531354) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID24531354
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H23N3O7/c1-25-13-17(26(29)30)12-20(25)23(28)33-14-21(27)24-22(15-4-8-18(31-2)9-5-15)16-6-10-19(32-3)11-7-16/h4-13,22H,14H2,1-3H3,(H,24,27)
InChIKeyLAJQYQLZGMDXCF-UHFFFAOYSA-N
XLogP3.01
TPSA121.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103001
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18128468
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 17403542
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide
CID 4962456
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 27722315
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55390522
[2-(benzhydrylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592473
[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284631

Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 24531354) is [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is COc1ccc(C(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is LAJQYQLZGMDXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-25-13-17(26(29)30)12-20(25)23(28)33-14-21(27)24-22(15-4-8-18(31-2)9-5-15)16-6-10-19(32-3)11-7-16/h4-13,22H,14H2,1-3H3,(H,24,27).
What are the key properties of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 453.45 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 24531354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).