ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate

C21H22N2O5 — CID 47078757

IUPACethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC2CC2)C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N2O5/c1-2-28-21(25)17-7-11-18(12-8-17)22(14-16-3-4-16)20(24)13-15-5-9-19(10-6-15)23(26)27/h5-12,16H,2-4,13-14H2,1H3
InChIKeyIKKVDGQEUYJQLQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.76
Rot. Bonds8

About ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate

ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate (PubChem CID 47078757) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate
PubChem CID47078757
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC2CC2)C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N2O5/c1-2-28-21(25)17-7-11-18(12-8-17)22(14-16-3-4-16)20(24)13-15-5-9-19(10-6-15)23(26)27/h5-12,16H,2-4,13-14H2,1H3
InChIKeyIKKVDGQEUYJQLQ-UHFFFAOYSA-N
XLogP3.76
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
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

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CID 11427037
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ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
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CID 15716402
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CID 159079628
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 22781124
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
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CID 171990152

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate (CID 47078757) is ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate is CCOC(=O)c1ccc(N(CC2CC2)C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate?
The InChIKey is IKKVDGQEUYJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-28-21(25)17-7-11-18(12-8-17)22(14-16-3-4-16)20(24)13-15-5-9-19(10-6-15)23(26)27/h5-12,16H,2-4,13-14H2,1H3.
What are the key properties of ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate?
ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate is sourced from PubChem (CID 47078757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).