1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C22H25N3O3 — CID 649522

IUPAC1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCOc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N(C)C)cc1
InChIInChI=1S/C22H25N3O3/c1-15-5-10-20-17(11-15)12-18(21(26)23-20)14-25(22(27)24(2)3)13-16-6-8-19(28-4)9-7-16/h5-12H,13-14H2,1-4H3,(H,23,26)
InChIKeyWZXJFTZNQLBLFU-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.53
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 649522) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
PubChem CID649522
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCOc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N(C)C)cc1
InChIInChI=1S/C22H25N3O3/c1-15-5-10-20-17(11-15)12-18(21(26)23-20)14-25(22(27)24(2)3)13-16-6-8-19(28-4)9-7-16/h5-12H,13-14H2,1-4H3,(H,23,26)
InChIKeyWZXJFTZNQLBLFU-UHFFFAOYSA-N
XLogP3.53
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 649522) is 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N(C)C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The InChIKey is WZXJFTZNQLBLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-5-10-20-17(11-15)12-18(21(26)23-20)14-25(22(27)24(2)3)13-16-6-8-19(28-4)9-7-16/h5-12H,13-14H2,1-4H3,(H,23,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 379.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 649522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).