N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

C43H57Cl3N6O5 — CID 67899906

IUPACN-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCOCN(C(=O)CCl)c1c(C)cccc1CC.CCc1cccc(CC)c1N(CNC(C)=O)C(=O)CCl.Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
InChIInChI=1S/C15H21ClN2O2.C14H16ClN3O.C14H20ClNO2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19;1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3,(H,17,19);3-8H,9-10H2,1-2H3;6-8H,4-5,9-10H2,1-3H3
InChIKeyAKBVCSDZLJNXTF-UHFFFAOYSA-N
MW844.32 g/mol
LogP8.33
Rot. Bonds16

About N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 67899906) has the molecular formula C43H57Cl3N6O5 and a molecular weight of 844.32 g/mol. Its IUPAC name is N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID67899906
Molecular FormulaC43H57Cl3N6O5
Molecular Weight844.32 g/mol
Exact Mass842.35
IUPAC NameN-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCOCN(C(=O)CCl)c1c(C)cccc1CC.CCc1cccc(CC)c1N(CNC(C)=O)C(=O)CCl.Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
InChIInChI=1S/C15H21ClN2O2.C14H16ClN3O.C14H20ClNO2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19;1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3,(H,17,19);3-8H,9-10H2,1-2H3;6-8H,4-5,9-10H2,1-3H3
InChIKeyAKBVCSDZLJNXTF-UHFFFAOYSA-N
XLogP8.33
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.32
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-6-methylphenyl)-N-(pyrazol-1-ylmethyl)acetamide
CID 70498647
2-chloro-N-(2-ethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide
CID 19604920
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CID 6426848
2-chloro-N-(2,6-dimethylphenyl)-N-[(4-methylpyrazol-1-yl)methyl]acetamide
CID 13324365
N-(butoxymethyl)-2-chloro-N-(2,6-dimethylphenyl)acetamide
CID 11312129
2-chloro-N-(ethoxymethyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 13022595
N-(2,6-dimethylphenyl)-2-[(S)-methylsulfinyl]-N-(pyrazol-1-ylmethyl)acetamide
CID 95705929
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 154731362
2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid
CID 86290103
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide
CID 57299901
2-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)-N-ethylacetamide
CID 154104180
2-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)-N-hydroxy-N-methylacetamide
CID 12810720

Frequently Asked Questions

What is the IUPAC name of N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide (CID 67899906) is N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide is CCOCN(C(=O)CCl)c1c(C)cccc1CC.CCc1cccc(CC)c1N(CNC(C)=O)C(=O)CCl.Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl.
What is the InChIKey of N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is AKBVCSDZLJNXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.C14H16ClN3O.C14H20ClNO2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19;1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3,(H,17,19);3-8H,9-10H2,1-2H3;6-8H,4-5,9-10H2,1-3H3.
What are the key properties of N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 844.32 g/mol, XLogP of 8.33, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 67899906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).