3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

C16H21NO3 — CID 155475595

IUPAC3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
SMILESCNCCCOC(=O)/C=C/C=C/c1ccc(OC)cc1
InChIInChI=1S/C16H21NO3/c1-17-12-5-13-20-16(18)7-4-3-6-14-8-10-15(19-2)11-9-14/h3-4,6-11,17H,5,12-13H2,1-2H3/b6-3+,7-4+
InChIKeyXRSCVWSIRBIOJG-XOKGJFMYSA-N
MW275.35 g/mol
LogP2.42
Rot. Bonds8

About 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate (PubChem CID 155475595) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Name3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
PubChem CID155475595
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
SMILESCNCCCOC(=O)/C=C/C=C/c1ccc(OC)cc1
InChIInChI=1S/C16H21NO3/c1-17-12-5-13-20-16(18)7-4-3-6-14-8-10-15(19-2)11-9-14/h3-4,6-11,17H,5,12-13H2,1-2H3/b6-3+,7-4+
InChIKeyXRSCVWSIRBIOJG-XOKGJFMYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
CID 175804614
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475796
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822
2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 163503491
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate?
The IUPAC name of 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate (CID 155475595) is 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate?
The canonical SMILES for 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate is CNCCCOC(=O)/C=C/C=C/c1ccc(OC)cc1.
What is the InChIKey of 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate?
The InChIKey is XRSCVWSIRBIOJG-XOKGJFMYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-12-5-13-20-16(18)7-4-3-6-14-8-10-15(19-2)11-9-14/h3-4,6-11,17H,5,12-13H2,1-2H3/b6-3+,7-4+.
What are the key properties of 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate?
3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate has a molecular weight of 275.35 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 155475595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).