1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea

C19H31N3O2 — CID 78880738

IUPAC1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
SMILESCCCCOCCCNC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C19H31N3O2/c1-2-3-14-24-15-6-10-20-19(23)21-11-13-22-12-9-17-7-4-5-8-18(17)16-22/h4-5,7-8H,2-3,6,9-16H2,1H3,(H2,20,21,23)
InChIKeyPBLBMEWWLXGRCH-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.55
Rot. Bonds10

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

1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea (PubChem CID 78880738) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
PubChem CID78880738
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
SMILESCCCCOCCCNC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C19H31N3O2/c1-2-3-14-24-15-6-10-20-19(23)21-11-13-22-12-9-17-7-4-5-8-18(17)16-22/h4-5,7-8H,2-3,6,9-16H2,1H3,(H2,20,21,23)
InChIKeyPBLBMEWWLXGRCH-UHFFFAOYSA-N
XLogP2.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.55
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-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108506566
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethylurea
CID 78890521
1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea
CID 99785429
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892410
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947648
N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide
CID 86831325

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea (CID 78880738) is 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea is CCCCOCCCNC(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea?
The InChIKey is PBLBMEWWLXGRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-2-3-14-24-15-6-10-20-19(23)21-11-13-22-12-9-17-7-4-5-8-18(17)16-22/h4-5,7-8H,2-3,6,9-16H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea?
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea has a molecular weight of 333.48 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea is sourced from PubChem (CID 78880738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).