2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide

C26H34ClNO5 — CID 147652276

IUPAC2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide
SMILESCCCCCCC(=O)C(c1ccc(O)cc1)N(CCc1ccc(OC)c(OC)c1)C(=O)CCl
InChIInChI=1S/C26H34ClNO5/c1-4-5-6-7-8-22(30)26(20-10-12-21(29)13-11-20)28(25(31)18-27)16-15-19-9-14-23(32-2)24(17-19)33-3/h9-14,17,26,29H,4-8,15-16,18H2,1-3H3
InChIKeyGJSSWMSMBXNJIA-UHFFFAOYSA-N
MW476.01 g/mol
LogP5.30
Rot. Bonds14

About 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide (PubChem CID 147652276) has the molecular formula C26H34ClNO5 and a molecular weight of 476.01 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide
PubChem CID147652276
Molecular FormulaC26H34ClNO5
Molecular Weight476.01 g/mol
Exact Mass475.21
IUPAC Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide
SMILESCCCCCCC(=O)C(c1ccc(O)cc1)N(CCc1ccc(OC)c(OC)c1)C(=O)CCl
InChIInChI=1S/C26H34ClNO5/c1-4-5-6-7-8-22(30)26(20-10-12-21(29)13-11-20)28(25(31)18-27)16-15-19-9-14-23(32-2)24(17-19)33-3/h9-14,17,26,29H,4-8,15-16,18H2,1-3H3
InChIKeyGJSSWMSMBXNJIA-UHFFFAOYSA-N
XLogP5.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 147306506
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide
CID 122437429
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]nonanamide
CID 4235664
N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide
CID 132718142
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 86810155
(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
CID 98364369

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide (CID 147652276) is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide is CCCCCCC(=O)C(c1ccc(O)cc1)N(CCc1ccc(OC)c(OC)c1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide?
The InChIKey is GJSSWMSMBXNJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO5/c1-4-5-6-7-8-22(30)26(20-10-12-21(29)13-11-20)28(25(31)18-27)16-15-19-9-14-23(32-2)24(17-19)33-3/h9-14,17,26,29H,4-8,15-16,18H2,1-3H3.
What are the key properties of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide?
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide has a molecular weight of 476.01 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-hydroxyphenyl)-2-oxooctyl]acetamide is sourced from PubChem (CID 147652276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).