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

C19H24N4O4 — CID 5277394

IUPACethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NCCCCc2ccccc2)c([N+](=O)[O-])c(C)n1
InChIInChI=1S/C19H24N4O4/c1-3-27-19(24)22-17-13-16(18(23(25)26)14(2)21-17)20-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3,(H2,20,21,22,24)
InChIKeyJDLRCGVHFTYMRX-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.30
Rot. Bonds9

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

ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate (PubChem CID 5277394) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate
PubChem CID5277394
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nameethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NCCCCc2ccccc2)c([N+](=O)[O-])c(C)n1
InChIInChI=1S/C19H24N4O4/c1-3-27-19(24)22-17-13-16(18(23(25)26)14(2)21-17)20-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3,(H2,20,21,22,24)
InChIKeyJDLRCGVHFTYMRX-UHFFFAOYSA-N
XLogP4.30
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
CID 59302656
ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
CID 58732603
3-hydrazinyl-2-nitro-N-(3-phenylpropyl)aniline
CID 80899703
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
CID 14530472
ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
CID 14530471
2,5-dimethyl-N-(4-phenylbutyl)aniline
CID 114333158
ethyl N-[8-[2-(diethylamino)ethylamino]-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl]carbamate;ethyl N-[8-[2-(dimethylamino)ethylamino]-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl]carbamate
CID 144990570
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
2-methyl-4-N-(4-phenylbutyl)pyrimidine-4,6-diamine
CID 11043367

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate (CID 5277394) is ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(NCCCCc2ccccc2)c([N+](=O)[O-])c(C)n1.
What is the InChIKey of ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate?
The InChIKey is JDLRCGVHFTYMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-3-27-19(24)22-17-13-16(18(23(25)26)14(2)21-17)20-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3,(H2,20,21,22,24).
What are the key properties of ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate?
ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate has a molecular weight of 372.43 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate is sourced from PubChem (CID 5277394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).