3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide

C15H19ClN2O3 — CID 123208959

IUPAC3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide
SMILESC=CC(=O)NC(Cc1ccc(OC)c(Cl)c1)C(=O)NCC
InChIInChI=1S/C15H19ClN2O3/c1-4-14(19)18-12(15(20)17-5-2)9-10-6-7-13(21-3)11(16)8-10/h4,6-8,12H,1,5,9H2,2-3H3,(H,17,20)(H,18,19)
InChIKeyAKCMBCGSFUXMQI-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.70
Rot. Bonds7

About 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide

3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide (PubChem CID 123208959) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide
PubChem CID123208959
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide
SMILESC=CC(=O)NC(Cc1ccc(OC)c(Cl)c1)C(=O)NCC
InChIInChI=1S/C15H19ClN2O3/c1-4-14(19)18-12(15(20)17-5-2)9-10-6-7-13(21-3)11(16)8-10/h4,6-8,12H,1,5,9H2,2-3H3,(H,17,20)(H,18,19)
InChIKeyAKCMBCGSFUXMQI-UHFFFAOYSA-N
XLogP1.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.70
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

methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
(2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid
CID 139366673
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
CID 162165158
CID 162165158
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 88722035
methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate
CID 91717893
3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
CID 88631721

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide (CID 123208959) is 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide is C=CC(=O)NC(Cc1ccc(OC)c(Cl)c1)C(=O)NCC.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide?
The InChIKey is AKCMBCGSFUXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-4-14(19)18-12(15(20)17-5-2)9-10-6-7-13(21-3)11(16)8-10/h4,6-8,12H,1,5,9H2,2-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide?
3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide has a molecular weight of 310.78 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide is sourced from PubChem (CID 123208959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).