(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide

C20H20N2O3 — CID 167498889

IUPAC(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
SMILESCC[C@H](Nc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(N)=O
InChIInChI=1S/C20H20N2O3/c1-3-17(20(21)24)22-13-8-9-15-16(11-19(23)25-18(15)10-13)14-7-5-4-6-12(14)2/h4-11,17,22H,3H2,1-2H3,(H2,21,24)/t17-/m0/s1
InChIKeyNTVJBLBHZAQTJS-KRWDZBQOSA-N
MW336.39 g/mol
LogP3.44
Rot. Bonds5

About (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide

(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide (PubChem CID 167498889) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
PubChem CID167498889
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
SMILESCC[C@H](Nc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(N)=O
InChIInChI=1S/C20H20N2O3/c1-3-17(20(21)24)22-13-8-9-15-16(11-19(23)25-18(15)10-13)14-7-5-4-6-12(14)2/h4-11,17,22H,3H2,1-2H3,(H2,21,24)/t17-/m0/s1
InChIKeyNTVJBLBHZAQTJS-KRWDZBQOSA-N
XLogP3.44
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498989
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167499180
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
4-(2-methylphenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]chromen-2-one
CID 167498983
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498735
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
(2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 127256276
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide?
The IUPAC name of (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide (CID 167498889) is (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide.
What is the SMILES notation for (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide?
The canonical SMILES for (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide is CC[C@H](Nc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide?
The InChIKey is NTVJBLBHZAQTJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-17(20(21)24)22-13-8-9-15-16(11-19(23)25-18(15)10-13)14-7-5-4-6-12(14)2/h4-11,17,22H,3H2,1-2H3,(H2,21,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide?
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide has a molecular weight of 336.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide is sourced from PubChem (CID 167498889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).