N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide

C14H19NO2 — CID 2985161

IUPACN-butyl-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCCCCNC(=O)C1OCCc2ccccc21
InChIInChI=1S/C14H19NO2/c1-2-3-9-15-14(16)13-12-7-5-4-6-11(12)8-10-17-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyRFWRLJQUDNYJPO-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.22
Rot. Bonds4

About N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide

N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 2985161) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID2985161
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC NameN-butyl-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCCCCNC(=O)C1OCCc2ccccc21
InChIInChI=1S/C14H19NO2/c1-2-3-9-15-14(16)13-12-7-5-4-6-11(12)8-10-17-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyRFWRLJQUDNYJPO-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-6-phenyl-3-morpholinone
CID 21789
N-[2-(Benzyloxy)ethyl]-2,2-diphenylacetamide
CID 597400
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-phenylacetamide
CID 2870138
[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
N-benzyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4875432
N-cyclooctyl-2-methoxy-2-phenylacetamide
CID 2921709
4-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-4-oxobutanoic acid
CID 2942011
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-phenylpropanamide
CID 2969719
1H-2-Benzopyran-1-methanamine, 3,4-dihydro-N-methyl-
CID 421184
N-Ethyl-3,4-dihydro-1H-2-benzopyran-1-methanamine
CID 2836274

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide (CID 2985161) is N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide is CCCCNC(=O)C1OCCc2ccccc21.
What is the InChIKey of N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is RFWRLJQUDNYJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-3-9-15-14(16)13-12-7-5-4-6-11(12)8-10-17-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16).
What are the key properties of N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide?
N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 233.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 2985161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).