N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C22H21ClN2O4 — CID 24533663

IUPACN-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClN2O4/c1-14(2)20(25-21(26)19-8-5-13-28-19)22(27)24-15-9-11-16(12-10-15)29-18-7-4-3-6-17(18)23/h3-14,20H,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyXFGQNPPTODOJKM-FQEVSTJZSA-N
MW412.87 g/mol
LogP5.12
Rot. Bonds7

About N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 24533663) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID24533663
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC NameN-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClN2O4/c1-14(2)20(25-21(26)19-8-5-13-28-19)22(27)24-15-9-11-16(12-10-15)29-18-7-4-3-6-17(18)23/h3-14,20H,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyXFGQNPPTODOJKM-FQEVSTJZSA-N
XLogP5.12
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 44782479
N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138688
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42908988
N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9259995
methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
CID 55781658
N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 55778376
N-[(2S)-1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7611492
N-[(2S)-1-(2,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7611817
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[1-[1-(2-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78771444
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 24533663) is N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is XFGQNPPTODOJKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-14(2)20(25-21(26)19-8-5-13-28-19)22(27)24-15-9-11-16(12-10-15)29-18-7-4-3-6-17(18)23/h3-14,20H,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 412.87 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 24533663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).