N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide

C22H25ClN2O3 — CID 86897484

IUPACN-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)c1
InChIInChI=1S/C22H25ClN2O3/c1-2-6-20(26)24-16-7-5-8-17(15-16)25-21(27)22(11-13-28-14-12-22)18-9-3-4-10-19(18)23/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyHGRGOROPRBXTAC-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.77
Rot. Bonds6

About N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide

N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide (PubChem CID 86897484) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide
PubChem CID86897484
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC NameN-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)c1
InChIInChI=1S/C22H25ClN2O3/c1-2-6-20(26)24-16-7-5-8-17(15-16)25-21(27)22(11-13-28-14-12-22)18-9-3-4-10-19(18)23/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyHGRGOROPRBXTAC-UHFFFAOYSA-N
XLogP4.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119240489
5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119255383
4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide
CID 86897366
4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100685136
N-(3-acetylphenyl)-1-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 110439373
4-(2-chlorophenyl)-N-(3-cyano-4-ethoxyphenyl)oxane-4-carboxamide
CID 100749425
N-[3-(butanoylamino)phenyl]-2-chlorobenzamide
CID 17187534
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
1-(2-chlorophenyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 110439401
N-(3-chloro-4-methylphenyl)-1-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 110439353
N-(2-amino-2-methylpropyl)-4-(2-chlorophenyl)oxane-4-carboxamide
CID 119628865
4-(2-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749467

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide (CID 86897484) is N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide is CCCC(=O)Nc1cccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide?
The InChIKey is HGRGOROPRBXTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-2-6-20(26)24-16-7-5-8-17(15-16)25-21(27)22(11-13-28-14-12-22)18-9-3-4-10-19(18)23/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide?
N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide has a molecular weight of 400.91 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 86897484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).