1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide

C25H35Cl2NO2 — CID 168944627

IUPAC1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide
SMILESCCCCCC(CC)C(=O)Nc1c(C)cc(CO)cc1C.Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H29NO2.C7H6Cl2/c1-5-7-8-9-16(6-2)18(21)19-17-13(3)10-15(12-20)11-14(17)4;1-5-4-6(8)2-3-7(5)9/h10-11,16,20H,5-9,12H2,1-4H3,(H,19,21);2-4H,1H3
InChIKeyFPYNZLHDQNOTBX-UHFFFAOYSA-N
MW452.47 g/mol
LogP7.64
Rot. Bonds8

About 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide

1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide (PubChem CID 168944627) has the molecular formula C25H35Cl2NO2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide.

Molecular Properties

Compound Name1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide
PubChem CID168944627
Molecular FormulaC25H35Cl2NO2
Molecular Weight452.47 g/mol
Exact Mass451.20
IUPAC Name1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide
SMILESCCCCCC(CC)C(=O)Nc1c(C)cc(CO)cc1C.Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H29NO2.C7H6Cl2/c1-5-7-8-9-16(6-2)18(21)19-17-13(3)10-15(12-20)11-14(17)4;1-5-4-6(8)2-3-7(5)9/h10-11,16,20H,5-9,12H2,1-4H3,(H,19,21);2-4H,1H3
InChIKeyFPYNZLHDQNOTBX-UHFFFAOYSA-N
XLogP7.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide
CID 168944628
(2R)-2-ethyl-N-(2,4,6-trichlorophenyl)hexanamide
CID 40563643
N-(2-amino-5-chlorophenyl)-2-ethylhexanamide
CID 43125435
N-(4-chloro-2-methylphenyl)-2-ethylbutanamide
CID 882107
N-[(3,4-dichlorophenyl)methyl]-2-ethylnonanamide
CID 150273254
5-amino-N-(3-chloro-4-methylphenyl)-2-ethylpentanamide
CID 112517472
2-(aminomethyl)-N-(4-chloro-2-methylphenyl)pentanamide
CID 65225535
N-(3-amino-4-methylphenyl)-2-ethylhexanamide
CID 43125441
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
N-(6-chloro-2-methyl-3-pyridinyl)-2-ethylhexanamide
CID 107301300
2-(4-chloro-3-methylphenoxy)-N-(4-chloro-2-methylphenyl)butanamide
CID 132653122
2-ethyl-N-(4-fluorophenyl)heptanamide
CID 130290912

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide?
The IUPAC name of 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide (CID 168944627) is 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide.
What is the SMILES notation for 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide?
The canonical SMILES for 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide is CCCCCC(CC)C(=O)Nc1c(C)cc(CO)cc1C.Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide?
The InChIKey is FPYNZLHDQNOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.C7H6Cl2/c1-5-7-8-9-16(6-2)18(21)19-17-13(3)10-15(12-20)11-14(17)4;1-5-4-6(8)2-3-7(5)9/h10-11,16,20H,5-9,12H2,1-4H3,(H,19,21);2-4H,1H3.
What are the key properties of 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide?
1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide has a molecular weight of 452.47 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-methylbenzene;2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide is sourced from PubChem (CID 168944627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).