3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C23H27ClN4O2 — CID 3195116

IUPAC3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C23H27ClN4O2/c1-16-5-10-21-17(13-16)14-18(22(29)26-21)15-28(12-4-11-27(2)3)23(30)25-20-8-6-19(24)7-9-20/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyAVODYJIIUJTXBW-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.48
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 3195116) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
PubChem CID3195116
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C23H27ClN4O2/c1-16-5-10-21-17(13-16)14-18(22(29)26-21)15-28(12-4-11-27(2)3)23(30)25-20-8-6-19(24)7-9-20/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyAVODYJIIUJTXBW-UHFFFAOYSA-N
XLogP4.48
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 3195116) is 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The InChIKey is AVODYJIIUJTXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-16-5-10-21-17(13-16)14-18(22(29)26-21)15-28(12-4-11-27(2)3)23(30)25-20-8-6-19(24)7-9-20/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 426.95 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 3195116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).