N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide

C22H29ClN2O3 — CID 54822051

IUPACN-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C22H29ClN2O3/c1-3-4-5-6-7-14-28-19-11-8-17(9-12-19)24-16-22(26)25-18-10-13-21(27-2)20(23)15-18/h8-13,15,24H,3-7,14,16H2,1-2H3,(H,25,26)
InChIKeyBPQWVXISTHMWKI-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.75
Rot. Bonds12

About N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide

N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide (PubChem CID 54822051) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide
PubChem CID54822051
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C22H29ClN2O3/c1-3-4-5-6-7-14-28-19-11-8-17(9-12-19)24-16-22(26)25-18-10-13-21(27-2)20(23)15-18/h8-13,15,24H,3-7,14,16H2,1-2H3,(H,25,26)
InChIKeyBPQWVXISTHMWKI-UHFFFAOYSA-N
XLogP5.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54823702
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
2-(3-chloro-4-methoxyanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54819290
N-(3-heptoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812359
N-(3-hexoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812522
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoroanilino)acetamide
CID 26416543
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109008835
N-(3-chloro-4-methoxyphenyl)-2-(4-cyanoanilino)acetamide
CID 26437475
2-(3,5-dimethylanilino)-N-(4-hexoxyphenyl)acetamide
CID 54813396

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide (CID 54822051) is N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide is CCCCCCCOc1ccc(NCC(=O)Nc2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide?
The InChIKey is BPQWVXISTHMWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-3-4-5-6-7-14-28-19-11-8-17(9-12-19)24-16-22(26)25-18-10-13-21(27-2)20(23)15-18/h8-13,15,24H,3-7,14,16H2,1-2H3,(H,25,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide has a molecular weight of 404.94 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(4-heptoxyanilino)acetamide is sourced from PubChem (CID 54822051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).