ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate

C24H25N5O6 — CID 5277422

IUPACethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC(=O)OCC)c([N+](=O)[O-])c(NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C24H25N5O6/c1-3-34-23(30)25-18-15-19(27-24(31)35-4-2)26-22(21(18)29(32)33)28-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,20H,3-4H2,1-2H3,(H3,25,26,27,28,30,31)
InChIKeyLEDCNWAYNCGGQG-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.33
Rot. Bonds9

About ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate

ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate (PubChem CID 5277422) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate
PubChem CID5277422
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Nameethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC(=O)OCC)c([N+](=O)[O-])c(NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C24H25N5O6/c1-3-34-23(30)25-18-15-19(27-24(31)35-4-2)26-22(21(18)29(32)33)28-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,20H,3-4H2,1-2H3,(H3,25,26,27,28,30,31)
InChIKeyLEDCNWAYNCGGQG-UHFFFAOYSA-N
XLogP5.33
TPSA144.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate?
The IUPAC name of ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate (CID 5277422) is ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate is CCOC(=O)Nc1cc(NC(=O)OCC)c([N+](=O)[O-])c(NC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate?
The InChIKey is LEDCNWAYNCGGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6/c1-3-34-23(30)25-18-15-19(27-24(31)35-4-2)26-22(21(18)29(32)33)28-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,20H,3-4H2,1-2H3,(H3,25,26,27,28,30,31).
What are the key properties of ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate?
ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate has a molecular weight of 479.49 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridinyl]carbamate is sourced from PubChem (CID 5277422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).