[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C17H17N5O6 — CID 55316659

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O6/c18-6-2-8-21(9-3-7-19)15(23)12-28-16(24)11-20-17(25)13-4-1-5-14(10-13)22(26)27/h1,4-5,10H,2-3,8-9,11-12H2,(H,20,25)
InChIKeyBAWTXCGHRFQDRJ-UHFFFAOYSA-N
MW387.35 g/mol
LogP0.52
Rot. Bonds10

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 55316659) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID55316659
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O6/c18-6-2-8-21(9-3-7-19)15(23)12-28-16(24)11-20-17(25)13-4-1-5-14(10-13)22(26)27/h1,4-5,10H,2-3,8-9,11-12H2,(H,20,25)
InChIKeyBAWTXCGHRFQDRJ-UHFFFAOYSA-N
XLogP0.52
TPSA166.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
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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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide
CID 32698814
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 30046757
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843447

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 55316659) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is N#CCCN(CCC#N)C(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is BAWTXCGHRFQDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c18-6-2-8-21(9-3-7-19)15(23)12-28-16(24)11-20-17(25)13-4-1-5-14(10-13)22(26)27/h1,4-5,10H,2-3,8-9,11-12H2,(H,20,25).
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 387.35 g/mol, XLogP of 0.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55316659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).