[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate

C19H18N4O5 — CID 55517670

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
SMILESN#CCc1ccc(NC(=O)COC(=O)CCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O5/c20-11-9-14-5-7-15(8-6-14)22-18(24)13-28-19(25)10-12-21-16-3-1-2-4-17(16)23(26)27/h1-8,21H,9-10,12-13H2,(H,22,24)
InChIKeyGBUSSLDUSOEJJD-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.64
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate (PubChem CID 55517670) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
PubChem CID55517670
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
SMILESN#CCc1ccc(NC(=O)COC(=O)CCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O5/c20-11-9-14-5-7-15(8-6-14)22-18(24)13-28-19(25)10-12-21-16-3-1-2-4-17(16)23(26)27/h1-8,21H,9-10,12-13H2,(H,22,24)
InChIKeyGBUSSLDUSOEJJD-UHFFFAOYSA-N
XLogP2.64
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 8859744
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517665
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765971
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948840
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 33197301
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 674702
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55518733
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 9060900
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 28593747

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate (CID 55517670) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate is N#CCc1ccc(NC(=O)COC(=O)CCNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The InChIKey is GBUSSLDUSOEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c20-11-9-14-5-7-15(8-6-14)22-18(24)13-28-19(25)10-12-21-16-3-1-2-4-17(16)23(26)27/h1-8,21H,9-10,12-13H2,(H,22,24).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate has a molecular weight of 382.38 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate is sourced from PubChem (CID 55517670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).