(E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide

C22H25N3O4 — CID 17220931

IUPAC(E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2N2CCOCC2)cc1
InChIInChI=1S/C22H25N3O4/c1-16(2)18-6-3-17(4-7-18)5-10-22(26)23-20-9-8-19(25(27)28)15-21(20)24-11-13-29-14-12-24/h3-10,15-16H,11-14H2,1-2H3,(H,23,26)/b10-5+
InChIKeyNNRIVVPIGRBRSZ-BJMVGYQFSA-N
MW395.46 g/mol
LogP4.21
Rot. Bonds6

About (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17220931) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID17220931
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2N2CCOCC2)cc1
InChIInChI=1S/C22H25N3O4/c1-16(2)18-6-3-17(4-7-18)5-10-22(26)23-20-9-8-19(25(27)28)15-21(20)24-11-13-29-14-12-24/h3-10,15-16H,11-14H2,1-2H3,(H,23,26)/b10-5+
InChIKeyNNRIVVPIGRBRSZ-BJMVGYQFSA-N
XLogP4.21
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17220931) is (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2N2CCOCC2)cc1.
What is the InChIKey of (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is NNRIVVPIGRBRSZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16(2)18-6-3-17(4-7-18)5-10-22(26)23-20-9-8-19(25(27)28)15-21(20)24-11-13-29-14-12-24/h3-10,15-16H,11-14H2,1-2H3,(H,23,26)/b10-5+.
What are the key properties of (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-morpholin-4-yl-4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17220931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).