ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate

C22H24N6O5 — CID 57235452

IUPACethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(C2(CC(=O)CNc3ccc(C)cc3)C=CC=N2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C22H24N6O5/c1-3-33-21(30)27-18-11-17(19(28(31)32)20(23)26-18)22(9-4-10-25-22)12-16(29)13-24-15-7-5-14(2)6-8-15/h4-11,24H,3,12-13H2,1-2H3,(H3,23,26,27,30)
InChIKeyLCGVEYQNLFVZIF-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.36
Rot. Bonds9

About ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate (PubChem CID 57235452) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate
PubChem CID57235452
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Nameethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(C2(CC(=O)CNc3ccc(C)cc3)C=CC=N2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C22H24N6O5/c1-3-33-21(30)27-18-11-17(19(28(31)32)20(23)26-18)22(9-4-10-25-22)12-16(29)13-24-15-7-5-14(2)6-8-15/h4-11,24H,3,12-13H2,1-2H3,(H3,23,26,27,30)
InChIKeyLCGVEYQNLFVZIF-UHFFFAOYSA-N
XLogP3.36
TPSA161.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate with MolForge

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Related Compounds

ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
CID 14530471
ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
CID 59302656
ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
CID 59312488
ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 92529419
ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 10475160
ethyl N-[6-amino-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 5270473
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
CID 14530472
ethyl N-[2-amino-6-[(2,4-dimethylphenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261304
ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
CID 58732603
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate (CID 57235452) is ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(C2(CC(=O)CNc3ccc(C)cc3)C=CC=N2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is LCGVEYQNLFVZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-3-33-21(30)27-18-11-17(19(28(31)32)20(23)26-18)22(9-4-10-25-22)12-16(29)13-24-15-7-5-14(2)6-8-15/h4-11,24H,3,12-13H2,1-2H3,(H3,23,26,27,30).
What are the key properties of ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 452.47 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 57235452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).