1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea

C22H28Cl2N4O — CID 22386875

IUPAC1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
SMILESCN(C)CCCNC(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C22H28Cl2N4O/c1-27(2)9-5-8-25-22(29)26-17-7-4-6-15(10-17)19-13-28(3)14-20-18(19)11-16(23)12-21(20)24/h4,6-7,10-12,19H,5,8-9,13-14H2,1-3H3,(H2,25,26,29)
InChIKeyCABPEGUVUDDIPO-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.64
Rot. Bonds6

About 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea

1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea (PubChem CID 22386875) has the molecular formula C22H28Cl2N4O and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea.

Molecular Properties

Compound Name1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
PubChem CID22386875
Molecular FormulaC22H28Cl2N4O
Molecular Weight435.40 g/mol
Exact Mass434.16
IUPAC Name1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
SMILESCN(C)CCCNC(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C22H28Cl2N4O/c1-27(2)9-5-8-25-22(29)26-17-7-4-6-15(10-17)19-13-28(3)14-20-18(19)11-16(23)12-21(20)24/h4,6-7,10-12,19H,5,8-9,13-14H2,1-3H3,(H2,25,26,29)
InChIKeyCABPEGUVUDDIPO-UHFFFAOYSA-N
XLogP4.64
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
CID 70906028
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylsulfanylurea
CID 87633613
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide
CID 118011687
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]urea
CID 86699381
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 22386835
3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
CID 135244923
(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 58906503
4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 11442662
N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide
CID 89051674
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3-dihydro-1H-imidazole-4-carboxamide
CID 142248514
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 68885019
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158942218

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea?
The IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea (CID 22386875) is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea.
What is the SMILES notation for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea?
The canonical SMILES for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea is CN(C)CCCNC(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea?
The InChIKey is CABPEGUVUDDIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O/c1-27(2)9-5-8-25-22(29)26-17-7-4-6-15(10-17)19-13-28(3)14-20-18(19)11-16(23)12-21(20)24/h4,6-7,10-12,19H,5,8-9,13-14H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea?
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea has a molecular weight of 435.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea is sourced from PubChem (CID 22386875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).