N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide

C19H29N3O4S — CID 24646128

IUPACN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC1CN(C(C)(C)CNC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIInChI=1S/C19H29N3O4S/c1-13-10-21(11-14(2)26-13)19(4,5)12-20-18(23)15(3)27-17-8-6-16(7-9-17)22(24)25/h6-9,13-15H,10-12H2,1-5H3,(H,20,23)
InChIKeyMUBLQZYWCWLTRC-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.08
Rot. Bonds7

About N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 24646128) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID24646128
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC NameN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC1CN(C(C)(C)CNC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIInChI=1S/C19H29N3O4S/c1-13-10-21(11-14(2)26-13)19(4,5)12-20-18(23)15(3)27-17-8-6-16(7-9-17)22(24)25/h6-9,13-15H,10-12H2,1-5H3,(H,20,23)
InChIKeyMUBLQZYWCWLTRC-UHFFFAOYSA-N
XLogP3.08
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 24646128) is N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide is CC1CN(C(C)(C)CNC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC(C)O1.
What is the InChIKey of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is MUBLQZYWCWLTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-13-10-21(11-14(2)26-13)19(4,5)12-20-18(23)15(3)27-17-8-6-16(7-9-17)22(24)25/h6-9,13-15H,10-12H2,1-5H3,(H,20,23).
What are the key properties of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 395.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 24646128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).