3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea

C21H29N3O3 — CID 1138141

IUPAC3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
SMILESCc1cc(C)c2cc(CN(CCO)C(=O)NC3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C21H29N3O3/c1-14-10-15(2)18-12-16(20(26)23-19(18)11-14)13-24(8-9-25)21(27)22-17-6-4-3-5-7-17/h10-12,17,25H,3-9,13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyNHQKBXCHZBWXMD-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.98
Rot. Bonds5

About 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea (PubChem CID 1138141) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
PubChem CID1138141
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
SMILESCc1cc(C)c2cc(CN(CCO)C(=O)NC3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C21H29N3O3/c1-14-10-15(2)18-12-16(20(26)23-19(18)11-14)13-24(8-9-25)21(27)22-17-6-4-3-5-7-17/h10-12,17,25H,3-9,13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyNHQKBXCHZBWXMD-UHFFFAOYSA-N
XLogP2.98
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea (CID 1138141) is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea is Cc1cc(C)c2cc(CN(CCO)C(=O)NC3CCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?
The InChIKey is NHQKBXCHZBWXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-10-15(2)18-12-16(20(26)23-19(18)11-14)13-24(8-9-25)21(27)22-17-6-4-3-5-7-17/h10-12,17,25H,3-9,13H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea has a molecular weight of 371.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 1138141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).