1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea

C18H29N3O — CID 78890521

IUPAC1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea
SMILESCCCCN(CC)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C18H29N3O/c1-3-5-12-21(4-2)18(22)19-11-14-20-13-10-16-8-6-7-9-17(16)15-20/h6-9H,3-5,10-15H2,1-2H3,(H,19,22)
InChIKeyYDRKVAKRXRTOGW-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.88
Rot. Bonds7

About 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea

1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea (PubChem CID 78890521) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea.

Molecular Properties

Compound Name1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea
PubChem CID78890521
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea
SMILESCCCCN(CC)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C18H29N3O/c1-3-5-12-21(4-2)18(22)19-11-14-20-13-10-16-8-6-7-9-17(16)15-20/h6-9H,3-5,10-15H2,1-2H3,(H,19,22)
InChIKeyYDRKVAKRXRTOGW-UHFFFAOYSA-N
XLogP2.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylpropanamide
CID 144656215
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,1-diethylurea
CID 60569410
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpropanamide
CID 109024565
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanamide
CID 154775188
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea?
The IUPAC name of 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea (CID 78890521) is 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea.
What is the SMILES notation for 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea?
The canonical SMILES for 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea is CCCCN(CC)C(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea?
The InChIKey is YDRKVAKRXRTOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-3-5-12-21(4-2)18(22)19-11-14-20-13-10-16-8-6-7-9-17(16)15-20/h6-9H,3-5,10-15H2,1-2H3,(H,19,22).
What are the key properties of 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea?
1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea has a molecular weight of 303.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea is sourced from PubChem (CID 78890521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).