1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea

C17H27N3O2 — CID 100655568

IUPAC1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
SMILESCC[C@@H](CNC(=O)NC[C@@H](C)O)N1CCc2ccccc2C1
InChIInChI=1S/C17H27N3O2/c1-3-16(11-19-17(22)18-10-13(2)21)20-9-8-14-6-4-5-7-15(14)12-20/h4-7,13,16,21H,3,8-12H2,1-2H3,(H2,18,19,22)/t13-,16+/m1/s1
InChIKeyDGMZLUDSUXIWCO-CJNGLKHVSA-N
MW305.42 g/mol
LogP1.50
Rot. Bonds6

About 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea

1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea (PubChem CID 100655568) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
PubChem CID100655568
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
SMILESCC[C@@H](CNC(=O)NC[C@@H](C)O)N1CCc2ccccc2C1
InChIInChI=1S/C17H27N3O2/c1-3-16(11-19-17(22)18-10-13(2)21)20-9-8-14-6-4-5-7-15(14)12-20/h4-7,13,16,21H,3,8-12H2,1-2H3,(H2,18,19,22)/t13-,16+/m1/s1
InChIKeyDGMZLUDSUXIWCO-CJNGLKHVSA-N
XLogP1.50
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea with MolForge

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974938
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-phenylcyclobutane-1-carboxamide
CID 55610943
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride
CID 119850402
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563549
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentyl]butanamide
CID 110403747
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 42957082

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea?
The IUPAC name of 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea (CID 100655568) is 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea is CC[C@@H](CNC(=O)NC[C@@H](C)O)N1CCc2ccccc2C1.
What is the InChIKey of 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea?
The InChIKey is DGMZLUDSUXIWCO-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-16(11-19-17(22)18-10-13(2)21)20-9-8-14-6-4-5-7-15(14)12-20/h4-7,13,16,21H,3,8-12H2,1-2H3,(H2,18,19,22)/t13-,16+/m1/s1.
What are the key properties of 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea?
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea has a molecular weight of 305.42 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea is sourced from PubChem (CID 100655568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).