1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea

C27H42N6O2 — CID 139956196

IUPAC1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCN(C)CCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCN(C)C)cc2)cc1
InChIInChI=1S/C27H42N6O2/c1-32(2)19-7-5-17-28-26(34)30-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)31-27(35)29-18-6-8-20-33(3)4/h9-16H,5-8,17-21H2,1-4H3,(H2,28,30,34)(H2,29,31,35)
InChIKeyQAHPTOSYTWJUFH-UHFFFAOYSA-N
MW482.67 g/mol
LogP4.20
Rot. Bonds14

About 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139956196) has the molecular formula C27H42N6O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139956196
Molecular FormulaC27H42N6O2
Molecular Weight482.67 g/mol
Exact Mass482.34
IUPAC Name1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCN(C)CCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCN(C)C)cc2)cc1
InChIInChI=1S/C27H42N6O2/c1-32(2)19-7-5-17-28-26(34)30-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)31-27(35)29-18-6-8-20-33(3)4/h9-16H,5-8,17-21H2,1-4H3,(H2,28,30,34)(H2,29,31,35)
InChIKeyQAHPTOSYTWJUFH-UHFFFAOYSA-N
XLogP4.20
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954855
1-[2-[methyl(octyl)amino]ethyl]-3-[4-[[4-[2-[methyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954194
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid
CID 107340633
2-(4-acetamidophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 78804891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139956196) is 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea is CN(C)CCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCN(C)C)cc2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is QAHPTOSYTWJUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O2/c1-32(2)19-7-5-17-28-26(34)30-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)31-27(35)29-18-6-8-20-33(3)4/h9-16H,5-8,17-21H2,1-4H3,(H2,28,30,34)(H2,29,31,35).
What are the key properties of 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 482.67 g/mol, XLogP of 4.20, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139956196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).