N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide

C18H25ClN2O4 — CID 74629549

IUPACN-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCCNC(=O)C(C)C)cc1OC
InChIInChI=1S/C18H25ClN2O4/c1-5-25-17-14(19)10-13(11-15(17)24-4)6-7-16(22)20-8-9-21-18(23)12(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyKXZDYAWSQUYZBG-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.65
Rot. Bonds9

About N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide

N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide (PubChem CID 74629549) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
PubChem CID74629549
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC NameN-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCCNC(=O)C(C)C)cc1OC
InChIInChI=1S/C18H25ClN2O4/c1-5-25-17-14(19)10-13(11-15(17)24-4)6-7-16(22)20-8-9-21-18(23)12(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyKXZDYAWSQUYZBG-UHFFFAOYSA-N
XLogP2.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.65
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 26695431
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8576195
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentylprop-2-enamide
CID 31482682
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 55408654
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide (CID 74629549) is N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide is CCOc1c(Cl)cc(C=CC(=O)NCCNC(=O)C(C)C)cc1OC.
What is the InChIKey of N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The InChIKey is KXZDYAWSQUYZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-5-25-17-14(19)10-13(11-15(17)24-4)6-7-16(22)20-8-9-21-18(23)12(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide has a molecular weight of 368.86 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 74629549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).