1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea

C25H30ClN5O — CID 175246729

IUPAC1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
SMILESCN(C)c1cc(NC2CCC(N(Cc3ccccc3Cl)C(N)=O)CC2)nc2ccccc12
InChIInChI=1S/C25H30ClN5O/c1-30(2)23-15-24(29-22-10-6-4-8-20(22)23)28-18-11-13-19(14-12-18)31(25(27)32)16-17-7-3-5-9-21(17)26/h3-10,15,18-19H,11-14,16H2,1-2H3,(H2,27,32)(H,28,29)
InChIKeyBRLBIJCIPWCGNQ-UHFFFAOYSA-N
MW452.00 g/mol
LogP5.26
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea

1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea (PubChem CID 175246729) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
PubChem CID175246729
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea
SMILESCN(C)c1cc(NC2CCC(N(Cc3ccccc3Cl)C(N)=O)CC2)nc2ccccc12
InChIInChI=1S/C25H30ClN5O/c1-30(2)23-15-24(29-22-10-6-4-8-20(22)23)28-18-11-13-19(14-12-18)31(25(27)32)16-17-7-3-5-9-21(17)26/h3-10,15,18-19H,11-14,16H2,1-2H3,(H2,27,32)(H,28,29)
InChIKeyBRLBIJCIPWCGNQ-UHFFFAOYSA-N
XLogP5.26
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea (CID 175246729) is 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea is CN(C)c1cc(NC2CCC(N(Cc3ccccc3Cl)C(N)=O)CC2)nc2ccccc12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
The InChIKey is BRLBIJCIPWCGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-30(2)23-15-24(29-22-10-6-4-8-20(22)23)28-18-11-13-19(14-12-18)31(25(27)32)16-17-7-3-5-9-21(17)26/h3-10,15,18-19H,11-14,16H2,1-2H3,(H2,27,32)(H,28,29).
What are the key properties of 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea?
1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea has a molecular weight of 452.00 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 175246729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).