N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid

C21H30N4O5 — CID 154912251

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
SMILESCCc1nccn1CCC(=O)NCCN1CCc2ccccc2C1.O=CO.O=CO
InChIInChI=1S/C19H26N4O.2CH2O2/c1-2-18-20-10-14-23(18)12-8-19(24)21-9-13-22-11-7-16-5-3-4-6-17(16)15-22;2*2-1-3/h3-6,10,14H,2,7-9,11-13,15H2,1H3,(H,21,24);2*1H,(H,2,3)
InChIKeyVUZBXYXORCNUAK-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.41
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid (PubChem CID 154912251) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
PubChem CID154912251
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
SMILESCCc1nccn1CCC(=O)NCCN1CCc2ccccc2C1.O=CO.O=CO
InChIInChI=1S/C19H26N4O.2CH2O2/c1-2-18-20-10-14-23(18)12-8-19(24)21-9-13-22-11-7-16-5-3-4-6-17(16)15-22;2*2-1-3/h3-6,10,14H,2,7-9,11-13,15H2,1H3,(H,21,24);2*1H,(H,2,3)
InChIKeyVUZBXYXORCNUAK-UHFFFAOYSA-N
XLogP1.41
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-ethylimidazol-1-yl)ethyl]propanamide
CID 124750560
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411205
N-[2-(2-ethylimidazol-1-yl)ethyl]-2-pyrrolidin-1-ylacetamide
CID 91793772
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanamide
CID 154775188
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 97274088
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 38552373
3-(2-ethylimidazol-1-yl)-1-phenylpropan-1-one
CID 116691859
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
2-(2-ethylimidazol-1-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
CID 91829015

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid (CID 154912251) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid is CCc1nccn1CCC(=O)NCCN1CCc2ccccc2C1.O=CO.O=CO.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid?
The InChIKey is VUZBXYXORCNUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.2CH2O2/c1-2-18-20-10-14-23(18)12-8-19(24)21-9-13-22-11-7-16-5-3-4-6-17(16)15-22;2*2-1-3/h3-6,10,14H,2,7-9,11-13,15H2,1H3,(H,21,24);2*1H,(H,2,3).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid has a molecular weight of 418.49 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid is sourced from PubChem (CID 154912251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).