(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

C23H26Cl2N2O3 — CID 51439690

IUPAC(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCl)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-30-20-12-10-16(11-13-20)22(23(29)26-18-7-3-2-4-8-18)27(21(28)15-24)19-9-5-6-17(25)14-19/h5-6,9-14,18,22H,2-4,7-8,15H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyWZPVBLAQLFFXTN-QFIPXVFZSA-N
MW449.38 g/mol
LogP5.11
Rot. Bonds7

About (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (PubChem CID 51439690) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
PubChem CID51439690
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCl)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-30-20-12-10-16(11-13-20)22(23(29)26-18-7-3-2-4-8-18)27(21(28)15-24)19-9-5-6-17(25)14-19/h5-6,9-14,18,22H,2-4,7-8,15H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyWZPVBLAQLFFXTN-QFIPXVFZSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 92534555
2-(N-(2-chloroacetyl)-4-propan-2-ylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 122437328
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
2-(4-chlorophenyl)-N-cyclopentyl-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202553
2-[(2-chloroacetyl)-cyclopropylamino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3540354
2-(5-chloro-N-(2-chloroacetyl)-2-methylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 4230737
2-(4-chlorophenyl)-N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202552
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100516488
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133196631
N-(3-chlorophenyl)-N-[2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 3196708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (CID 51439690) is (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCl)c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is WZPVBLAQLFFXTN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-30-20-12-10-16(11-13-20)22(23(29)26-18-7-3-2-4-8-18)27(21(28)15-24)19-9-5-6-17(25)14-19/h5-6,9-14,18,22H,2-4,7-8,15H2,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 449.38 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 51439690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).