N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide

C17H25NO3 — CID 82171156

IUPACN-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide
SMILESCCCC(O)c1ccc2c(c1)C(NC(=O)C(C)C)CCO2
InChIInChI=1S/C17H25NO3/c1-4-5-15(19)12-6-7-16-13(10-12)14(8-9-21-16)18-17(20)11(2)3/h6-7,10-11,14-15,19H,4-5,8-9H2,1-3H3,(H,18,20)
InChIKeyWPVUNJIPSPOIFX-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.12
Rot. Bonds5

About N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide

N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide (PubChem CID 82171156) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide
PubChem CID82171156
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide
SMILESCCCC(O)c1ccc2c(c1)C(NC(=O)C(C)C)CCO2
InChIInChI=1S/C17H25NO3/c1-4-5-15(19)12-6-7-16-13(10-12)14(8-9-21-16)18-17(20)11(2)3/h6-7,10-11,14-15,19H,4-5,8-9H2,1-3H3,(H,18,20)
InChIKeyWPVUNJIPSPOIFX-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(1-aminobutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide
CID 82174629
N-[6-(1-hydroxypentyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82174599
N-[6-(1-aminobutyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropanecarboxamide
CID 82174673
N-[6-(1-hydroxy-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methoxyacetamide
CID 82174698
N-[6-(1-hydroxyethyl)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 82174655
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
N-[6-(1-hydroxyethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 82174716
N-[6-(1-amino-2-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropanecarboxamide
CID 82174676
N-[6-(1-hydroxyethyl)-3,4-dihydro-2H-chromen-4-yl]ethanesulfonamide
CID 82174712
2-amino-N-(3,4-dihydro-2H-chromen-4-yl)pentanamide;hydrochloride
CID 119268919
2-chloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108734122
2-bromo-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108734108

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide?
The IUPAC name of N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide (CID 82171156) is N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide is CCCC(O)c1ccc2c(c1)C(NC(=O)C(C)C)CCO2.
What is the InChIKey of N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide?
The InChIKey is WPVUNJIPSPOIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-15(19)12-6-7-16-13(10-12)14(8-9-21-16)18-17(20)11(2)3/h6-7,10-11,14-15,19H,4-5,8-9H2,1-3H3,(H,18,20).
What are the key properties of N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide?
N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide has a molecular weight of 291.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide is sourced from PubChem (CID 82171156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).