N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide

C22H21ClN2O3 — CID 112987213

IUPACN-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide
SMILESCOc1ccc(Nc2ccc(NC(=O)CCOc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C22H21ClN2O3/c1-27-21-12-11-18(15-20(21)23)24-16-7-9-17(10-8-16)25-22(26)13-14-28-19-5-3-2-4-6-19/h2-12,15,24H,13-14H2,1H3,(H,25,26)
InChIKeyLSEBHBLPQFSGAM-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.50
Rot. Bonds8

About N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide

N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide (PubChem CID 112987213) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide
PubChem CID112987213
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide
SMILESCOc1ccc(Nc2ccc(NC(=O)CCOc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C22H21ClN2O3/c1-27-21-12-11-18(15-20(21)23)24-16-7-9-17(10-8-16)25-22(26)13-14-28-19-5-3-2-4-6-19/h2-12,15,24H,13-14H2,1H3,(H,25,26)
InChIKeyLSEBHBLPQFSGAM-UHFFFAOYSA-N
XLogP5.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(3-chloro-4-methoxyanilino)-3-pyridinyl]-3-phenoxypropanamide
CID 113019106
N-[4-(5-chloro-2-methoxyanilino)phenyl]-3-phenoxypropanamide
CID 112987250
N-[4-(3-methoxyanilino)phenyl]-3-phenoxypropanamide
CID 112987443
N-(3-chloro-4-methoxyphenyl)-3-(3-methylphenoxy)propanamide
CID 2110464
N-(3-chloro-4-methoxyphenyl)-3-(2-methylphenoxy)propanamide
CID 2110283
N-(4-anilinophenyl)-3-(2-methoxyphenoxy)propanamide
CID 60520385
N-[4-(2-methoxyphenoxy)phenyl]-3-phenoxypropanamide
CID 27901730
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54823702
3-(3-chloro-4-methoxyanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039023
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(3,5-dichlorophenyl)-3-phenoxypropanamide
CID 26591488

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide?
The IUPAC name of N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide (CID 112987213) is N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide.
What is the SMILES notation for N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide?
The canonical SMILES for N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide is COc1ccc(Nc2ccc(NC(=O)CCOc3ccccc3)cc2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide?
The InChIKey is LSEBHBLPQFSGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-27-21-12-11-18(15-20(21)23)24-16-7-9-17(10-8-16)25-22(26)13-14-28-19-5-3-2-4-6-19/h2-12,15,24H,13-14H2,1H3,(H,25,26).
What are the key properties of N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide?
N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide has a molecular weight of 396.87 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methoxyanilino)phenyl]-3-phenoxypropanamide is sourced from PubChem (CID 112987213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).