1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea

C39H64N4O2 — CID 14299395

IUPAC1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C39H64N4O2/c1-3-5-7-9-11-13-15-17-19-21-31-40-38(44)42-36-27-23-34(24-28-36)33-35-25-29-37(30-26-35)43-39(45)41-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-33H2,1-2H3,(H2,40,42,44)(H2,41,43,45)
InChIKeyKAPADVRUSRXBCF-UHFFFAOYSA-N
MW620.97 g/mol
LogP11.36
Rot. Bonds26

About 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea

1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 14299395) has the molecular formula C39H64N4O2 and a molecular weight of 620.97 g/mol. Its IUPAC name is 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID14299395
Molecular FormulaC39H64N4O2
Molecular Weight620.97 g/mol
Exact Mass620.50
IUPAC Name1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C39H64N4O2/c1-3-5-7-9-11-13-15-17-19-21-31-40-38(44)42-36-27-23-34(24-28-36)33-35-25-29-37(30-26-35)43-39(45)41-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-33H2,1-2H3,(H2,40,42,44)(H2,41,43,45)
InChIKeyKAPADVRUSRXBCF-UHFFFAOYSA-N
XLogP11.36
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.97
LogP ≤ 511.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

Siduron
CID 16116
Isoproturon
CID 36679
CL 277082
CID 125893
Daimuron
CID 39238
3,3'-(4-Methylbenzene-1,3-diyl)bis(1,1-dimethylurea)
CID 87146
Atglistatin
CID 71699712
N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea hydrochloride
CID 131678
Urea, N,N-dimethyl-N'-(4-methylphenyl)-
CID 23549
Monodesmethylisoproturon
CID 182167
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
1-Benzyl-1-methyl-3-phenylurea
CID 306455
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 14299395) is 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea is CCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is KAPADVRUSRXBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N4O2/c1-3-5-7-9-11-13-15-17-19-21-31-40-38(44)42-36-27-23-34(24-28-36)33-35-25-29-37(30-26-35)43-39(45)41-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-33H2,1-2H3,(H2,40,42,44)(H2,41,43,45).
What are the key properties of 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 620.97 g/mol, XLogP of 11.36, 26 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 14299395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).