[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C23H24N4O6 — CID 16959005

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C23H24N4O6/c1-17-3-5-18(6-4-17)26(10-2-9-24)22(28)16-33-23(29)20-15-19(27(30)31)7-8-21(20)25-11-13-32-14-12-25/h3-8,15H,2,10-14,16H2,1H3
InChIKeyXECFMIUJAVNPRN-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.84
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959005) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16959005
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C23H24N4O6/c1-17-3-5-18(6-4-17)26(10-2-9-24)22(28)16-33-23(29)20-15-19(27(30)31)7-8-21(20)25-11-13-32-14-12-25/h3-8,15H,2,10-14,16H2,1H3
InChIKeyXECFMIUJAVNPRN-UHFFFAOYSA-N
XLogP2.84
TPSA126.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24526568
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959065
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
N'-ethyl-N'-(4-methylphenyl)-2-morpholin-4-yl-5-nitrobenzohydrazide
CID 9182334
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24653575
N-(furan-2-ylmethyl)-N-(4-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31963935
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321198
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16959005) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is XECFMIUJAVNPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-17-3-5-18(6-4-17)26(10-2-9-24)22(28)16-33-23(29)20-15-19(27(30)31)7-8-21(20)25-11-13-32-14-12-25/h3-8,15H,2,10-14,16H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 452.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).