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

C16H25N3O2 — CID 110892410

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H25N3O2/c1-2-15(12-20)18-16(21)17-8-10-19-9-7-13-5-3-4-6-14(13)11-19/h3-6,15,20H,2,7-12H2,1H3,(H2,17,18,21)
InChIKeyHNWYJARQKZSUPQ-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.11
Rot. Bonds6

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 110892410) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID110892410
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C16H25N3O2/c1-2-15(12-20)18-16(21)17-8-10-19-9-7-13-5-3-4-6-14(13)11-19/h3-6,15,20H,2,7-12H2,1H3,(H2,17,18,21)
InChIKeyHNWYJARQKZSUPQ-UHFFFAOYSA-N
XLogP1.11
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 97088027
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
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
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141
1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea
CID 99785429
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
CID 86847003
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 78851426
2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 51113341
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea (CID 110892410) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is HNWYJARQKZSUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-15(12-20)18-16(21)17-8-10-19-9-7-13-5-3-4-6-14(13)11-19/h3-6,15,20H,2,7-12H2,1H3,(H2,17,18,21).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 291.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 110892410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).