ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate

C22H23N5O4 — CID 5277704

IUPACethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N(C)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C22H23N5O4/c1-3-31-22(28)25-18-14-17(20(27(29)30)21(23)24-18)26(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,3H2,1-2H3,(H3,23,24,25,28)
InChIKeyOSSQRMKJKFWEFE-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.37
Rot. Bonds7

About ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 5277704) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate
PubChem CID5277704
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Nameethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N(C)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C22H23N5O4/c1-3-31-22(28)25-18-14-17(20(27(29)30)21(23)24-18)26(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,3H2,1-2H3,(H3,23,24,25,28)
InChIKeyOSSQRMKJKFWEFE-UHFFFAOYSA-N
XLogP4.37
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate (CID 5277704) is ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N(C)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is OSSQRMKJKFWEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-31-22(28)25-18-14-17(20(27(29)30)21(23)24-18)26(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,3H2,1-2H3,(H3,23,24,25,28).
What are the key properties of ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 421.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 5277704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).