2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C16H22N2O3 — CID 71838203

IUPAC2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOCCCNC(=O)C1c2ccccc2CCN1C(C)=O
InChIInChI=1S/C16H22N2O3/c1-12(19)18-10-8-13-6-3-4-7-14(13)15(18)16(20)17-9-5-11-21-2/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,17,20)
InChIKeyCFPFOMGQIBCZSM-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.28
Rot. Bonds5

About 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 71838203) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID71838203
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOCCCNC(=O)C1c2ccccc2CCN1C(C)=O
InChIInChI=1S/C16H22N2O3/c1-12(19)18-10-8-13-6-3-4-7-14(13)15(18)16(20)17-9-5-11-21-2/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,17,20)
InChIKeyCFPFOMGQIBCZSM-UHFFFAOYSA-N
XLogP1.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 71838203) is 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is COCCCNC(=O)C1c2ccccc2CCN1C(C)=O.
What is the InChIKey of 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is CFPFOMGQIBCZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(19)18-10-8-13-6-3-4-7-14(13)15(18)16(20)17-9-5-11-21-2/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,17,20).
What are the key properties of 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 290.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 71838203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).