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

C21H23N3O2 — CID 645816

IUPAC1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCc1cccc2cc(CN(Cc3ccccc3)C(=O)N(C)C)c(=O)[nH]c12
InChIInChI=1S/C21H23N3O2/c1-15-8-7-11-17-12-18(20(25)22-19(15)17)14-24(21(26)23(2)3)13-16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyMPDJYVJPGXWVMI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.52
Rot. Bonds4

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

1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 645816) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
PubChem CID645816
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCc1cccc2cc(CN(Cc3ccccc3)C(=O)N(C)C)c(=O)[nH]c12
InChIInChI=1S/C21H23N3O2/c1-15-8-7-11-17-12-18(20(25)22-19(15)17)14-24(21(26)23(2)3)13-16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyMPDJYVJPGXWVMI-UHFFFAOYSA-N
XLogP3.52
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The IUPAC name of 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 645816) is 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1cccc2cc(CN(Cc3ccccc3)C(=O)N(C)C)c(=O)[nH]c12.
What is the InChIKey of 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The InChIKey is MPDJYVJPGXWVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-8-7-11-17-12-18(20(25)22-19(15)17)14-24(21(26)23(2)3)13-16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3,(H,22,25).
What are the key properties of 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 349.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 645816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).