1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea

C15H22ClN3O2 — CID 99836695

IUPAC1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea
SMILESC[C@@H](O)CNC(=O)NCCN1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H22ClN3O2/c1-11(20)9-18-15(21)17-6-8-19-7-5-13-12(10-19)3-2-4-14(13)16/h2-4,11,20H,5-10H2,1H3,(H2,17,18,21)/t11-/m1/s1
InChIKeyGDSYONALJIQKKN-LLVKDONJSA-N
MW311.81 g/mol
LogP1.38
Rot. Bonds5

About 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea

1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea (PubChem CID 99836695) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea
PubChem CID99836695
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea
SMILESC[C@@H](O)CNC(=O)NCCN1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H22ClN3O2/c1-11(20)9-18-15(21)17-6-8-19-7-5-13-12(10-19)3-2-4-14(13)16/h2-4,11,20H,5-10H2,1H3,(H2,17,18,21)/t11-/m1/s1
InChIKeyGDSYONALJIQKKN-LLVKDONJSA-N
XLogP1.38
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea?
The IUPAC name of 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea (CID 99836695) is 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea is C[C@@H](O)CNC(=O)NCCN1CCc2c(Cl)cccc2C1.
What is the InChIKey of 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea?
The InChIKey is GDSYONALJIQKKN-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11(20)9-18-15(21)17-6-8-19-7-5-13-12(10-19)3-2-4-14(13)16/h2-4,11,20H,5-10H2,1H3,(H2,17,18,21)/t11-/m1/s1.
What are the key properties of 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea?
1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea has a molecular weight of 311.81 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-2-hydroxypropyl]urea is sourced from PubChem (CID 99836695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).