2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H30FN3O2 — CID 55738492

IUPAC2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCNC(=O)CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C24H30FN3O2/c1-2-3-13-26-23(29)17-28-16-20-7-5-4-6-19(20)15-22(28)24(30)27-14-12-18-8-10-21(25)11-9-18/h4-11,22H,2-3,12-17H2,1H3,(H,26,29)(H,27,30)
InChIKeyGZMJNLRABGZKQJ-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.83
Rot. Bonds9

About 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55738492) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55738492
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCNC(=O)CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C24H30FN3O2/c1-2-3-13-26-23(29)17-28-16-20-7-5-4-6-19(20)15-22(28)24(30)27-14-12-18-8-10-21(25)11-9-18/h4-11,22H,2-3,12-17H2,1H3,(H,26,29)(H,27,30)
InChIKeyGZMJNLRABGZKQJ-UHFFFAOYSA-N
XLogP2.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60513177
N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738887
N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55843282
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738918
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60503803
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527860
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 15982873
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 24534154
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55738492) is 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCNC(=O)CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GZMJNLRABGZKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-2-3-13-26-23(29)17-28-16-20-7-5-4-6-19(20)15-22(28)24(30)27-14-12-18-8-10-21(25)11-9-18/h4-11,22H,2-3,12-17H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55738492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).