3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea

C24H34N4O — CID 52580759

IUPAC3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
SMILESCC[C@H](CNC(=O)N(C)Cc1ccc(N(C)C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H34N4O/c1-5-22(28-15-14-20-8-6-7-9-21(20)18-28)16-25-24(29)27(4)17-19-10-12-23(13-11-19)26(2)3/h6-13,22H,5,14-18H2,1-4H3,(H,25,29)/t22-/m1/s1
InChIKeyYFMBXUPZVDQXSW-JOCHJYFZSA-N
MW394.56 g/mol
LogP3.73
Rot. Bonds7

About 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea

3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea (PubChem CID 52580759) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
PubChem CID52580759
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
SMILESCC[C@H](CNC(=O)N(C)Cc1ccc(N(C)C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H34N4O/c1-5-22(28-15-14-20-8-6-7-9-21(20)18-28)16-25-24(29)27(4)17-19-10-12-23(13-11-19)26(2)3/h6-13,22H,5,14-18H2,1-4H3,(H,25,29)/t22-/m1/s1
InChIKeyYFMBXUPZVDQXSW-JOCHJYFZSA-N
XLogP3.73
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
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
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974938
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46414341
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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea (CID 52580759) is 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea is CC[C@H](CNC(=O)N(C)Cc1ccc(N(C)C)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The InChIKey is YFMBXUPZVDQXSW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H34N4O/c1-5-22(28-15-14-20-8-6-7-9-21(20)18-28)16-25-24(29)27(4)17-19-10-12-23(13-11-19)26(2)3/h6-13,22H,5,14-18H2,1-4H3,(H,25,29)/t22-/m1/s1.
What are the key properties of 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea has a molecular weight of 394.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 52580759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).