3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea

C28H49N3O2 — CID 70022878

IUPAC3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea
SMILESCCCCCN(C)CCCCCCOC1CCC(N(C)C(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C28H49N3O2/c1-6-7-10-19-30(4)20-11-8-9-12-21-33-26-16-14-25(15-17-26)31(5)28(32)29-27-18-13-23(2)22-24(27)3/h13,18,22,25-26H,6-12,14-17,19-21H2,1-5H3,(H,29,32)
InChIKeyYNPQSAGNWUGOCG-UHFFFAOYSA-N
MW459.72 g/mol
LogP6.78
Rot. Bonds14

About 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea

3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea (PubChem CID 70022878) has the molecular formula C28H49N3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea
PubChem CID70022878
Molecular FormulaC28H49N3O2
Molecular Weight459.72 g/mol
Exact Mass459.38
IUPAC Name3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea
SMILESCCCCCN(C)CCCCCCOC1CCC(N(C)C(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C28H49N3O2/c1-6-7-10-19-30(4)20-11-8-9-12-21-33-26-16-14-25(15-17-26)31(5)28(32)29-27-18-13-23(2)22-24(27)3/h13,18,22,25-26H,6-12,14-17,19-21H2,1-5H3,(H,29,32)
InChIKeyYNPQSAGNWUGOCG-UHFFFAOYSA-N
XLogP6.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 4089734
(4-chlorophenyl) N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]carbamate
CID 70021465
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
N-methyl-4-[6-[methyl(pentyl)amino]hexoxy]cyclohexan-1-amine
CID 70021761
4-[[cyclopentyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61194151
4-(methoxymethyl)-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzamide
CID 70020547
1-cyclohexyl-3-(4-methoxy-2-methylphenyl)-1-methylurea
CID 69479184
2-[[[methyl-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]furan
CID 70022041
[4-[5-(dimethylamino)pentoxy]cyclohexyl]-methylcarbamic acid
CID 22567642
4-fluoro-N,3-dimethyl-N-[4-[6-(methylamino)hexoxy]cyclohexyl]benzamide
CID 70021312
2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methylbenzoic acid
CID 45267881

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea (CID 70022878) is 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea is CCCCCN(C)CCCCCCOC1CCC(N(C)C(=O)Nc2ccc(C)cc2C)CC1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea?
The InChIKey is YNPQSAGNWUGOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O2/c1-6-7-10-19-30(4)20-11-8-9-12-21-33-26-16-14-25(15-17-26)31(5)28(32)29-27-18-13-23(2)22-24(27)3/h13,18,22,25-26H,6-12,14-17,19-21H2,1-5H3,(H,29,32).
What are the key properties of 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea?
3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea has a molecular weight of 459.72 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-methyl-1-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]urea is sourced from PubChem (CID 70022878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).