2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide

C20H22N4O6 — CID 60622382

IUPAC2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide
SMILESCc1c(C(=O)N(CCN2CCOCC2)c2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6/c1-15-18(13-17(23(26)27)14-19(15)24(28)29)20(25)22(16-5-3-2-4-6-16)8-7-21-9-11-30-12-10-21/h2-6,13-14H,7-12H2,1H3
InChIKeyCCQJNMYCERDELD-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.79
Rot. Bonds7

About 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide

2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide (PubChem CID 60622382) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide.

Molecular Properties

Compound Name2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide
PubChem CID60622382
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide
SMILESCc1c(C(=O)N(CCN2CCOCC2)c2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6/c1-15-18(13-17(23(26)27)14-19(15)24(28)29)20(25)22(16-5-3-2-4-6-16)8-7-21-9-11-30-12-10-21/h2-6,13-14H,7-12H2,1H3
InChIKeyCCQJNMYCERDELD-UHFFFAOYSA-N
XLogP2.79
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
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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Related Compounds

2,4-dichloro-N-(2-morpholin-4-ylethyl)-N-phenylbenzamide
CID 99181718
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzamide
CID 134025432
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 29137430
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 29138797
N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide
CID 60533765
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide
CID 2960520
N-ethyl-4-morpholin-4-yl-3-nitro-N-phenylbenzamide
CID 2959730
5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide
CID 11463094
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride
CID 44929403

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide?
The IUPAC name of 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide (CID 60622382) is 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide.
What is the SMILES notation for 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide?
The canonical SMILES for 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide is Cc1c(C(=O)N(CCN2CCOCC2)c2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide?
The InChIKey is CCQJNMYCERDELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-15-18(13-17(23(26)27)14-19(15)24(28)29)20(25)22(16-5-3-2-4-6-16)8-7-21-9-11-30-12-10-21/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide?
2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide has a molecular weight of 414.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide is sourced from PubChem (CID 60622382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).