4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid

C16H21NO4 — CID 104524518

IUPAC4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
SMILESCCCN(C(C)=O)C1(C(=O)O)c2ccccc2OCC1C
InChIInChI=1S/C16H21NO4/c1-4-9-17(12(3)18)16(15(19)20)11(2)10-21-14-8-6-5-7-13(14)16/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyDCTHEZVMIVUZOB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds4

About 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid

4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 104524518) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
PubChem CID104524518
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
SMILESCCCN(C(C)=O)C1(C(=O)O)c2ccccc2OCC1C
InChIInChI=1S/C16H21NO4/c1-4-9-17(12(3)18)16(15(19)20)11(2)10-21-14-8-6-5-7-13(14)16/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyDCTHEZVMIVUZOB-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[acetyl(ethyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524520
4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524522
2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid
CID 104524864
3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
CID 104524669
ethyl 3-methyl-4-(propylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524486
ethyl 2-[4-(dimethylamino)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 104524790
4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524492
methyl 2-[4-(aminomethyl)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 113422738
2-[4-(ethylamino)-3-methyl-2,3-dihydrochromen-4-yl]ethanol
CID 113422733
4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524636
methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524498
[4-(cyclopentylamino)-3-methyl-2,3-dihydrochromen-4-yl]methanol
CID 104524708

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid (CID 104524518) is 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid is CCCN(C(C)=O)C1(C(=O)O)c2ccccc2OCC1C.
What is the InChIKey of 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is DCTHEZVMIVUZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-9-17(12(3)18)16(15(19)20)11(2)10-21-14-8-6-5-7-13(14)16/h5-8,11H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 104524518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).