1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea

C31H48N4O2 — CID 4574095

IUPAC1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCN(CCCC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C31H48N4O2/c1-5-9-21-34(22-10-6-2)30(36)32-28-17-13-26(14-18-28)25-27-15-19-29(20-16-27)33-31(37)35(23-11-7-3)24-12-8-4/h13-20H,5-12,21-25H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyFJBJCMMXPKMYHT-UHFFFAOYSA-N
MW508.75 g/mol
LogP8.15
Rot. Bonds16

About 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea

1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 4574095) has the molecular formula C31H48N4O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID4574095
Molecular FormulaC31H48N4O2
Molecular Weight508.75 g/mol
Exact Mass508.38
IUPAC Name1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCN(CCCC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C31H48N4O2/c1-5-9-21-34(22-10-6-2)30(36)32-28-17-13-26(14-18-28)25-27-15-19-29(20-16-27)33-31(37)35(23-11-7-3)24-12-8-4/h13-20H,5-12,21-25H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyFJBJCMMXPKMYHT-UHFFFAOYSA-N
XLogP8.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)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
N,N'-Diacetylbenzidine
CID 11942
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''-1,5-naphthalenediylbis[N',N'-dimethyl-
CID 99645
Urea, N,N-dimethyl-N'-(4-methylphenyl)-
CID 23549
1-Ethyl-1,3-diphenylurea
CID 98685
Monodesmethylisoproturon
CID 182167

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 4574095) is 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea is CCCCN(CCCC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is FJBJCMMXPKMYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O2/c1-5-9-21-34(22-10-6-2)30(36)32-28-17-13-26(14-18-28)25-27-15-19-29(20-16-27)33-31(37)35(23-11-7-3)24-12-8-4/h13-20H,5-12,21-25H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea?
1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 508.75 g/mol, XLogP of 8.15, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 4574095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).