(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide

C15H19N3O4 — CID 7581904

IUPAC(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O4/c1-3-9-16-15(20)11(2)17-14(19)8-7-12-5-4-6-13(10-12)18(21)22/h4-8,10-11H,3,9H2,1-2H3,(H,16,20)(H,17,19)/b8-7+/t11-/m0/s1
InChIKeyCDRAKZKSBOEREF-AEZGRPFRSA-N
MW305.33 g/mol
LogP1.64
Rot. Bonds7

About (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide

(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide (PubChem CID 7581904) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
PubChem CID7581904
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O4/c1-3-9-16-15(20)11(2)17-14(19)8-7-12-5-4-6-13(10-12)18(21)22/h4-8,10-11H,3,9H2,1-2H3,(H,16,20)(H,17,19)/b8-7+/t11-/m0/s1
InChIKeyCDRAKZKSBOEREF-AEZGRPFRSA-N
XLogP1.64
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
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

(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 77058210
(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 51187785
(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55338990
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide (CID 7581904) is (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide?
The InChIKey is CDRAKZKSBOEREF-AEZGRPFRSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-3-9-16-15(20)11(2)17-14(19)8-7-12-5-4-6-13(10-12)18(21)22/h4-8,10-11H,3,9H2,1-2H3,(H,16,20)(H,17,19)/b8-7+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide?
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide has a molecular weight of 305.33 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 7581904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).