1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea

C22H29ClN4O — CID 142248555

IUPAC1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCc1cc(Cl)cc2c1CN(C)CC2c1ccccc1NC(=O)NCCN(C)C
InChIInChI=1S/C22H29ClN4O/c1-15-11-16(23)12-18-19(15)13-27(4)14-20(18)17-7-5-6-8-21(17)25-22(28)24-9-10-26(2)3/h5-8,11-12,20H,9-10,13-14H2,1-4H3,(H2,24,25,28)
InChIKeyCHFBDLRLBYIPBP-UHFFFAOYSA-N
MW400.95 g/mol
LogP3.91
Rot. Bonds5

About 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea

1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 142248555) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID142248555
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCc1cc(Cl)cc2c1CN(C)CC2c1ccccc1NC(=O)NCCN(C)C
InChIInChI=1S/C22H29ClN4O/c1-15-11-16(23)12-18-19(15)13-27(4)14-20(18)17-7-5-6-8-21(17)25-22(28)24-9-10-26(2)3/h5-8,11-12,20H,9-10,13-14H2,1-4H3,(H2,24,25,28)
InChIKeyCHFBDLRLBYIPBP-UHFFFAOYSA-N
XLogP3.91
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea with MolForge

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Related Compounds

1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 22386835
ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate
CID 91485072
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea
CID 22386857
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide
CID 142944526
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 11329212
ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate
CID 142944533
1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone
CID 144731900
morpholin-4-yl N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
CID 68884655
1-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871524
3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
CID 135244923
1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)urea
CID 23764430

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea (CID 142248555) is 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea is Cc1cc(Cl)cc2c1CN(C)CC2c1ccccc1NC(=O)NCCN(C)C.
What is the InChIKey of 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is CHFBDLRLBYIPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-15-11-16(23)12-18-19(15)13-27(4)14-20(18)17-7-5-6-8-21(17)25-22(28)24-9-10-26(2)3/h5-8,11-12,20H,9-10,13-14H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea?
1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 400.95 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 142248555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).