1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea

C19H31N3O2 — CID 111121019

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(CNC(=O)NCC(C)(O)C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C19H31N3O2/c1-14(2)19(4,24)13-21-18(23)20-11-15(3)22-10-9-16-7-5-6-8-17(16)12-22/h5-8,14-15,24H,9-13H2,1-4H3,(H2,20,21,23)
InChIKeyNXGWCVNTSIFWGK-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.14
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea (PubChem CID 111121019) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
PubChem CID111121019
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(CNC(=O)NCC(C)(O)C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C19H31N3O2/c1-14(2)19(4,24)13-21-18(23)20-11-15(3)22-10-9-16-7-5-6-8-17(16)12-22/h5-8,14-15,24H,9-13H2,1-4H3,(H2,20,21,23)
InChIKeyNXGWCVNTSIFWGK-UHFFFAOYSA-N
XLogP2.14
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropan-2-amine
CID 55070081
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 51727801
3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide
CID 60506646
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 36974082
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78892306
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
N-[3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 96508429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea (CID 111121019) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea is CC(CNC(=O)NCC(C)(O)C(C)C)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The InChIKey is NXGWCVNTSIFWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14(2)19(4,24)13-21-18(23)20-11-15(3)22-10-9-16-7-5-6-8-17(16)12-22/h5-8,14-15,24H,9-13H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea has a molecular weight of 333.48 g/mol, XLogP of 2.14, 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)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea is sourced from PubChem (CID 111121019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).