methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate

C21H24N2O5 — CID 18285725

IUPACmethyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
SMILESCCc1ccc(C(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-5-14-6-8-15(9-7-14)19(13(2)3)22-20(24)16-10-17(21(25)28-4)12-18(11-16)23(26)27/h6-13,19H,5H2,1-4H3,(H,22,24)
InChIKeyYFWWFHUUKGOZRG-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.07
Rot. Bonds7

About methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate (PubChem CID 18285725) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
PubChem CID18285725
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
SMILESCCc1ccc(C(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-5-14-6-8-15(9-7-14)19(13(2)3)22-20(24)16-10-17(21(25)28-4)12-18(11-16)23(26)27/h6-13,19H,5H2,1-4H3,(H,22,24)
InChIKeyYFWWFHUUKGOZRG-UHFFFAOYSA-N
XLogP4.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18275979
N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55390938
3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020853
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
N-[1-(4-ethylphenyl)-2-methylpropyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466175
N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7671180
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate
CID 86846720
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate (CID 18285725) is methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate is CCc1ccc(C(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)C(C)C)cc1.
What is the InChIKey of methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is YFWWFHUUKGOZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-5-14-6-8-15(9-7-14)19(13(2)3)22-20(24)16-10-17(21(25)28-4)12-18(11-16)23(26)27/h6-13,19H,5H2,1-4H3,(H,22,24).
What are the key properties of methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 384.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 18285725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).