N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

C16H19NO5 — CID 6221952

IUPACN-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCCC(C)NC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O
InChIInChI=1S/C16H19NO5/c1-4-8(2)17-14(20)7-11-9(3)15-12(19)5-10(18)6-13(15)22-16(11)21/h5-6,8,18-19H,4,7H2,1-3H3,(H,17,20)
InChIKeyHTWNYUQJPLDNLX-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.97
Rot. Bonds4

About N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide (PubChem CID 6221952) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
PubChem CID6221952
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC NameN-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCCC(C)NC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O
InChIInChI=1S/C16H19NO5/c1-4-8(2)17-14(20)7-11-9(3)15-12(19)5-10(18)6-13(15)22-16(11)21/h5-6,8,18-19H,4,7H2,1-3H3,(H,17,20)
InChIKeyHTWNYUQJPLDNLX-UHFFFAOYSA-N
XLogP1.97
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(1-phenylethyl)acetamide
CID 6221957
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
CID 40816600
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2R)-4-(furan-2-yl)butan-2-yl]acetamide
CID 40816601
(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6352141
N-(2-chlorophenyl)-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6236971
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 6225544
N-(3-chloro-2-methylphenyl)-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6237529
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 6227079
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 6226446
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide (CID 6221952) is N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide is CCC(C)NC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O.
What is the InChIKey of N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The InChIKey is HTWNYUQJPLDNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-8(2)17-14(20)7-11-9(3)15-12(19)5-10(18)6-13(15)22-16(11)21/h5-6,8,18-19H,4,7H2,1-3H3,(H,17,20).
What are the key properties of N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide has a molecular weight of 305.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 6221952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).