ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate

C22H23N3O6 — CID 46475321

IUPACethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O6/c1-3-31-22(28)17-10-16(11-19(12-17)25(29)30)21(27)23-13(2)14-6-8-18(9-7-14)24-20(26)15-4-5-15/h6-13,15H,3-5H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyAOPQJCMKQZGOJF-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.61
Rot. Bonds8

About ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate

ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 46475321) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate
PubChem CID46475321
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O6/c1-3-31-22(28)17-10-16(11-19(12-17)25(29)30)21(27)23-13(2)14-6-8-18(9-7-14)24-20(26)15-4-5-15/h6-13,15H,3-5H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyAOPQJCMKQZGOJF-UHFFFAOYSA-N
XLogP3.61
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55583830
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18275979
ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9367811
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate (CID 46475321) is ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is AOPQJCMKQZGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-3-31-22(28)17-10-16(11-19(12-17)25(29)30)21(27)23-13(2)14-6-8-18(9-7-14)24-20(26)15-4-5-15/h6-13,15H,3-5H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 425.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 46475321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).