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

C22H29ClN2O2 — CID 54821866

IUPACN-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H29ClN2O2/c1-3-4-5-6-7-15-27-19-13-11-18(12-14-19)24-16-22(26)25-21-10-8-9-20(23)17(21)2/h8-14,24H,3-7,15-16H2,1-2H3,(H,25,26)
InChIKeyVKXXYDXGQUTUQQ-UHFFFAOYSA-N
MW388.94 g/mol
LogP6.05
Rot. Bonds11

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

N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide (PubChem CID 54821866) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide
PubChem CID54821866
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H29ClN2O2/c1-3-4-5-6-7-15-27-19-13-11-18(12-14-19)24-16-22(26)25-21-10-8-9-20(23)17(21)2/h8-14,24H,3-7,15-16H2,1-2H3,(H,25,26)
InChIKeyVKXXYDXGQUTUQQ-UHFFFAOYSA-N
XLogP6.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(2,3-dichloroanilino)-N-(4-hexoxyphenyl)acetamide
CID 54815954
N-(2-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54822084
N-(2-fluorophenyl)-2-(4-heptoxyanilino)acetamide
CID 54821927
N-(3-butoxyphenyl)-2-(3-chloro-2-methylanilino)acetamide
CID 54813009
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
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-heptoxyanilino)acetamide
CID 54822051
2-(4-heptoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 54821713
2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54821930
N-(4-hexoxyphenyl)-2-(naphthalen-1-ylamino)acetamide
CID 54809387

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide (CID 54821866) is N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide is CCCCCCCOc1ccc(NCC(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide?
The InChIKey is VKXXYDXGQUTUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-3-4-5-6-7-15-27-19-13-11-18(12-14-19)24-16-22(26)25-21-10-8-9-20(23)17(21)2/h8-14,24H,3-7,15-16H2,1-2H3,(H,25,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide?
N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide has a molecular weight of 388.94 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide is sourced from PubChem (CID 54821866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).