3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide

C22H28N4O4 — CID 55482234

IUPAC3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H28N4O4/c1-17(18-4-3-5-21(16-18)26(28)29)24(2)11-10-22(27)23-19-6-8-20(9-7-19)25-12-14-30-15-13-25/h3-9,16-17H,10-15H2,1-2H3,(H,23,27)
InChIKeyIRXQTZNDPFIFIM-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.45
Rot. Bonds8

About 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide

3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 55482234) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID55482234
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H28N4O4/c1-17(18-4-3-5-21(16-18)26(28)29)24(2)11-10-22(27)23-19-6-8-20(9-7-19)25-12-14-30-15-13-25/h3-9,16-17H,10-15H2,1-2H3,(H,23,27)
InChIKeyIRXQTZNDPFIFIM-UHFFFAOYSA-N
XLogP3.45
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 4820765
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
N-(2-methoxy-5-nitrophenyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55351428
3-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 55362471
3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 55482537
3-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 61252883
N-methyl-2-(4-methylpiperidin-1-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-nitrobenzamide
CID 55328483
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
CID 159601767
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide (CID 55482234) is 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide is CC(c1cccc([N+](=O)[O-])c1)N(C)CCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is IRXQTZNDPFIFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-17(18-4-3-5-21(16-18)26(28)29)24(2)11-10-22(27)23-19-6-8-20(9-7-19)25-12-14-30-15-13-25/h3-9,16-17H,10-15H2,1-2H3,(H,23,27).
What are the key properties of 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?
3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 412.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 55482234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).