N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide

C22H27ClN2O3 — CID 49263668

IUPACN-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide
SMILESCC(OCC1CCCO1)C(=O)Nc1ccc(NC(C)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O3/c1-15(17-7-4-3-5-8-17)24-21-11-10-18(13-20(21)23)25-22(26)16(2)28-14-19-9-6-12-27-19/h3-5,7-8,10-11,13,15-16,19,24H,6,9,12,14H2,1-2H3,(H,25,26)
InChIKeyJKUBRAKQCTVSIU-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.04
Rot. Bonds8

About N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide

N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide (PubChem CID 49263668) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide
PubChem CID49263668
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC NameN-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide
SMILESCC(OCC1CCCO1)C(=O)Nc1ccc(NC(C)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O3/c1-15(17-7-4-3-5-8-17)24-21-11-10-18(13-20(21)23)25-22(26)16(2)28-14-19-9-6-12-27-19/h3-5,7-8,10-11,13,15-16,19,24H,6,9,12,14H2,1-2H3,(H,25,26)
InChIKeyJKUBRAKQCTVSIU-UHFFFAOYSA-N
XLogP5.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-piperidin-1-ylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 48861457
4-[[(2R)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzoic acid
CID 97233672
3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid
CID 119219567
N-methyl-4-[[(2S)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzamide
CID 95247449
(2R)-N-(3-chloro-4-imidazol-1-ylphenyl)-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95282583
N-(4-acetylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 48845435
N-(4-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 43097898
(2S)-2-[[(2S)-oxolan-2-yl]methoxy]-N-(2-propan-2-yloxyphenyl)propanamide
CID 94823131
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-N-(2-propan-2-yloxyphenyl)propanamide
CID 94823133
N-[3-(tert-butylsulfamoyl)phenyl]-2-(oxolan-2-ylmethoxy)propanamide
CID 48849651
(2S)-N-(3-chloro-4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylacetamide
CID 2442322
(2R)-2-(2-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295727

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide?
The IUPAC name of N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide (CID 49263668) is N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide.
What is the SMILES notation for N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide?
The canonical SMILES for N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide is CC(OCC1CCCO1)C(=O)Nc1ccc(NC(C)c2ccccc2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide?
The InChIKey is JKUBRAKQCTVSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-15(17-7-4-3-5-8-17)24-21-11-10-18(13-20(21)23)25-22(26)16(2)28-14-19-9-6-12-27-19/h3-5,7-8,10-11,13,15-16,19,24H,6,9,12,14H2,1-2H3,(H,25,26).
What are the key properties of N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide?
N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide has a molecular weight of 402.92 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-(oxolan-2-ylmethoxy)propanamide is sourced from PubChem (CID 49263668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).