1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea

C28H37N5O — CID 174488871

IUPAC1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
SMILESCCc1cccc(CC)c1N(C(N)=O)C1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C28H37N5O/c1-5-19-10-9-11-20(6-2)27(19)33(28(29)34)22-16-14-21(15-17-22)30-26-18-25(32(3)4)23-12-7-8-13-24(23)31-26/h7-13,18,21-22H,5-6,14-17H2,1-4H3,(H2,29,34)(H,30,31)
InChIKeyVHKXRPQAKPNGCZ-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.73
Rot. Bonds7

About 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea

1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea (PubChem CID 174488871) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
PubChem CID174488871
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
SMILESCCc1cccc(CC)c1N(C(N)=O)C1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C28H37N5O/c1-5-19-10-9-11-20(6-2)27(19)33(28(29)34)22-16-14-21(15-17-22)30-26-18-25(32(3)4)23-12-7-8-13-24(23)31-26/h7-13,18,21-22H,5-6,14-17H2,1-4H3,(H2,29,34)(H,30,31)
InChIKeyVHKXRPQAKPNGCZ-UHFFFAOYSA-N
XLogP5.73
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea (CID 174488871) is 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea is CCc1cccc(CC)c1N(C(N)=O)C1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1.
What is the InChIKey of 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The InChIKey is VHKXRPQAKPNGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-5-19-10-9-11-20(6-2)27(19)33(28(29)34)22-16-14-21(15-17-22)30-26-18-25(32(3)4)23-12-7-8-13-24(23)31-26/h7-13,18,21-22H,5-6,14-17H2,1-4H3,(H2,29,34)(H,30,31).
What are the key properties of 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea has a molecular weight of 459.64 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 174488871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).