2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

C31H46Cl2N2O5S — CID 137143797

IUPAC2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCOCN(C(=O)CCl)c1c(C)cccc1CC.CCSC(C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1
InChIInChI=1S/C17H26ClNO3S.C14H20ClNO2/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-7,12-13,20H,4-5,8-11H2,1-3H3;6-8H,4-5,9-10H2,1-3H3/b7-6+,19-14+;
InChIKeyOSDBKCJABRDSRF-IHLURCEPSA-N
MW629.69 g/mol
LogP7.97
Rot. Bonds15

About 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 137143797) has the molecular formula C31H46Cl2N2O5S and a molecular weight of 629.69 g/mol. Its IUPAC name is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID137143797
Molecular FormulaC31H46Cl2N2O5S
Molecular Weight629.69 g/mol
Exact Mass628.25
IUPAC Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCOCN(C(=O)CCl)c1c(C)cccc1CC.CCSC(C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1
InChIInChI=1S/C17H26ClNO3S.C14H20ClNO2/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-7,12-13,20H,4-5,8-11H2,1-3H3;6-8H,4-5,9-10H2,1-3H3/b7-6+,19-14+;
InChIKeyOSDBKCJABRDSRF-IHLURCEPSA-N
XLogP7.97
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 137143797) is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is CCOCN(C(=O)CCl)c1c(C)cccc1CC.CCSC(C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1.
What is the InChIKey of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is OSDBKCJABRDSRF-IHLURCEPSA-N. The full InChI is InChI=1S/C17H26ClNO3S.C14H20ClNO2/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-7,12-13,20H,4-5,8-11H2,1-3H3;6-8H,4-5,9-10H2,1-3H3/b7-6+,19-14+;.
What are the key properties of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 629.69 g/mol, XLogP of 7.97, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 137143797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).