benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride

C23H23ClN2O5 — CID 174370721

IUPACbenzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
SMILESCOc1ccc(NC(Cc2cccc([N+](=O)[O-])c2)C(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C23H22N2O5.ClH/c1-29-21-12-10-19(11-13-21)24-22(15-18-8-5-9-20(14-18)25(27)28)23(26)30-16-17-6-3-2-4-7-17;/h2-14,22,24H,15-16H2,1H3;1H
InChIKeyZUXRNVLTXCFJII-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.79
Rot. Bonds9

About benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride

benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride (PubChem CID 174370721) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
PubChem CID174370721
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Namebenzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
SMILESCOc1ccc(NC(Cc2cccc([N+](=O)[O-])c2)C(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C23H22N2O5.ClH/c1-29-21-12-10-19(11-13-21)24-22(15-18-8-5-9-20(14-18)25(27)28)23(26)30-16-17-6-3-2-4-7-17;/h2-14,22,24H,15-16H2,1H3;1H
InChIKeyZUXRNVLTXCFJII-UHFFFAOYSA-N
XLogP4.79
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
methyl 2-formamido-3-(3-nitrophenyl)propanoate
CID 23458865
methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 154639209
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
CID 133241275
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
benzyl N-(3-nitroanilino)carbamate
CID 11414973

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride (CID 174370721) is benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride is COc1ccc(NC(Cc2cccc([N+](=O)[O-])c2)C(=O)OCc2ccccc2)cc1.Cl.
What is the InChIKey of benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is ZUXRNVLTXCFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5.ClH/c1-29-21-12-10-19(11-13-21)24-22(15-18-8-5-9-20(14-18)25(27)28)23(26)30-16-17-6-3-2-4-7-17;/h2-14,22,24H,15-16H2,1H3;1H.
What are the key properties of benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride?
benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 442.90 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 174370721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).