3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C25H32N4O2 — CID 645692

IUPAC3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCc1ccc2cc(CN(CCCN(C)C)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C
InChIInChI=1S/C25H32N4O2/c1-18-11-12-21-15-22(24(30)27-23(21)19(18)2)17-29(14-8-13-28(3)4)25(31)26-16-20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-17H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyMTTWXLYEPWOSKV-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.81
Rot. Bonds8

About 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 645692) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
PubChem CID645692
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCc1ccc2cc(CN(CCCN(C)C)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C
InChIInChI=1S/C25H32N4O2/c1-18-11-12-21-15-22(24(30)27-23(21)19(18)2)17-29(14-8-13-28(3)4)25(31)26-16-20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-17H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyMTTWXLYEPWOSKV-UHFFFAOYSA-N
XLogP3.81
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The IUPAC name of 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 645692) is 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.
What is the SMILES notation for 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The canonical SMILES for 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1ccc2cc(CN(CCCN(C)C)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C.
What is the InChIKey of 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The InChIKey is MTTWXLYEPWOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-18-11-12-21-15-22(24(30)27-23(21)19(18)2)17-29(14-8-13-28(3)4)25(31)26-16-20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-17H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 420.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 645692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).