(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide

C16H21BrN2O3 — CID 8733792

IUPAC(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)/C=C/c1cc(Br)ccc1OC
InChIInChI=1S/C16H21BrN2O3/c1-4-9-18-16(21)11(2)19-15(20)8-5-12-10-13(17)6-7-14(12)22-3/h5-8,10-11H,4,9H2,1-3H3,(H,18,21)(H,19,20)/b8-5+/t11-/m0/s1
InChIKeyXDQPOSQCVVMXBK-BWNDKRECSA-N
MW369.26 g/mol
LogP2.50
Rot. Bonds7

About (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide

(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide (PubChem CID 8733792) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
PubChem CID8733792
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)/C=C/c1cc(Br)ccc1OC
InChIInChI=1S/C16H21BrN2O3/c1-4-9-18-16(21)11(2)19-15(20)8-5-12-10-13(17)6-7-14(12)22-3/h5-8,10-11H,4,9H2,1-3H3,(H,18,21)(H,19,20)/b8-5+/t11-/m0/s1
InChIKeyXDQPOSQCVVMXBK-BWNDKRECSA-N
XLogP2.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 46819652
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 55709602
(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750365
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76930220
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 6211994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide (CID 8733792) is (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)/C=C/c1cc(Br)ccc1OC.
What is the InChIKey of (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide?
The InChIKey is XDQPOSQCVVMXBK-BWNDKRECSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-4-9-18-16(21)11(2)19-15(20)8-5-12-10-13(17)6-7-14(12)22-3/h5-8,10-11H,4,9H2,1-3H3,(H,18,21)(H,19,20)/b8-5+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide?
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide has a molecular weight of 369.26 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 8733792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).