3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide

C22H25N3O4 — CID 26162561

IUPAC3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H25N3O4/c1-3-14-24(15-4-2)22(27)18-6-5-7-19(16-18)23-21(26)13-10-17-8-11-20(12-9-17)25(28)29/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,26)/b13-10+
InChIKeyRLTPBKFJUROWCQ-JLHYYAGUSA-N
MW395.46 g/mol
LogP4.51
Rot. Bonds9

About 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide

3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide (PubChem CID 26162561) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
PubChem CID26162561
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H25N3O4/c1-3-14-24(15-4-2)22(27)18-6-5-7-19(16-18)23-21(26)13-10-17-8-11-20(12-9-17)25(28)29/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,26)/b13-10+
InChIKeyRLTPBKFJUROWCQ-JLHYYAGUSA-N
XLogP4.51
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42765986
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
CID 60617200
(E)-N-[3-(2-methylpropoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186957

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide?
The IUPAC name of 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide (CID 26162561) is 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide?
The canonical SMILES for 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide?
The InChIKey is RLTPBKFJUROWCQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-14-24(15-4-2)22(27)18-6-5-7-19(16-18)23-21(26)13-10-17-8-11-20(12-9-17)25(28)29/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,26)/b13-10+.
What are the key properties of 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide?
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide has a molecular weight of 395.46 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide is sourced from PubChem (CID 26162561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).