[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C19H19N3O5 — CID 56528508

IUPAC[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCCNC(=O)Nc1cccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19N3O5/c1-2-11-20-19(24)21-15-6-4-8-17(13-15)27-18(23)10-9-14-5-3-7-16(12-14)22(25)26/h3-10,12-13H,2,11H2,1H3,(H2,20,21,24)/b10-9+
InChIKeyRSYDBDXIJYRAHL-MDZDMXLPSA-N
MW369.38 g/mol
LogP3.75
Rot. Bonds7

About [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 56528508) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID56528508
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCCNC(=O)Nc1cccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19N3O5/c1-2-11-20-19(24)21-15-6-4-8-17(13-15)27-18(23)10-9-14-5-3-7-16(12-14)22(25)26/h3-10,12-13H,2,11H2,1H3,(H2,20,21,24)/b10-9+
InChIKeyRSYDBDXIJYRAHL-MDZDMXLPSA-N
XLogP3.75
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176347
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea
CID 108905776
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824

Frequently Asked Questions

What is the IUPAC name of [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 56528508) is [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CCCNC(=O)Nc1cccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is RSYDBDXIJYRAHL-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-2-11-20-19(24)21-15-6-4-8-17(13-15)27-18(23)10-9-14-5-3-7-16(12-14)22(25)26/h3-10,12-13H,2,11H2,1H3,(H2,20,21,24)/b10-9+.
What are the key properties of [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 369.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 56528508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).