(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide

C18H26ClNO4 — CID 33235992

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCOCC(C)C)cc(Cl)c1OC
InChIInChI=1S/C18H26ClNO4/c1-13(2)12-24-9-5-8-20-17(21)7-6-14-10-15(19)18(23-4)16(11-14)22-3/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,20,21)/b7-6+
InChIKeyYKSVJWSEZKOUAE-VOTSOKGWSA-N
MW355.86 g/mol
LogP3.55
Rot. Bonds10

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide (PubChem CID 33235992) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
PubChem CID33235992
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCOCC(C)C)cc(Cl)c1OC
InChIInChI=1S/C18H26ClNO4/c1-13(2)12-24-9-5-8-20-17(21)7-6-14-10-15(19)18(23-4)16(11-14)22-3/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,20,21)/b7-6+
InChIKeyYKSVJWSEZKOUAE-VOTSOKGWSA-N
XLogP3.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.55
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'}

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Related Compounds

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentylprop-2-enamide
CID 31482682
3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 78774034
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)ethyl]prop-2-enamide
CID 35094492
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 46417905
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
CID 95323151

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide (CID 33235992) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCCCOCC(C)C)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide?
The InChIKey is YKSVJWSEZKOUAE-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-13(2)12-24-9-5-8-20-17(21)7-6-14-10-15(19)18(23-4)16(11-14)22-3/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide has a molecular weight of 355.86 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide is sourced from PubChem (CID 33235992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).