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

C26H33N5O — CID 174489550

IUPAC1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CN(C(N)=O)C1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C26H33N5O/c1-18-8-4-5-9-19(18)17-31(26(27)32)21-14-12-20(13-15-21)28-25-16-24(30(2)3)22-10-6-7-11-23(22)29-25/h4-11,16,20-21H,12-15,17H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyHPYPXPDEFNNWKD-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.91
Rot. Bonds6

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

1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea (PubChem CID 174489550) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea
PubChem CID174489550
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CN(C(N)=O)C1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C26H33N5O/c1-18-8-4-5-9-19(18)17-31(26(27)32)21-14-12-20(13-15-21)28-25-16-24(30(2)3)22-10-6-7-11-23(22)29-25/h4-11,16,20-21H,12-15,17H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyHPYPXPDEFNNWKD-UHFFFAOYSA-N
XLogP4.91
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea?
The IUPAC name of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea (CID 174489550) is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea is Cc1ccccc1CN(C(N)=O)C1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea?
The InChIKey is HPYPXPDEFNNWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-18-8-4-5-9-19(18)17-31(26(27)32)21-14-12-20(13-15-21)28-25-16-24(30(2)3)22-10-6-7-11-23(22)29-25/h4-11,16,20-21H,12-15,17H2,1-3H3,(H2,27,32)(H,28,29).
What are the key properties of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea?
1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea has a molecular weight of 431.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[(2-methylphenyl)methyl]urea is sourced from PubChem (CID 174489550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).