1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea

C25H42N4O2 — CID 102416260

IUPAC1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
SMILESC=CCCC(CC)CNC(=O)Nc1ccc(C)c(NC(=O)NCC(CC)CCCC)c1
InChIInChI=1S/C25H42N4O2/c1-6-10-12-20(8-3)17-26-24(30)28-22-15-14-19(5)23(16-22)29-25(31)27-18-21(9-4)13-11-7-2/h6,14-16,20-21H,1,7-13,17-18H2,2-5H3,(H2,26,28,30)(H2,27,29,31)
InChIKeyMBSZYURWLDYAGN-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.45
Rot. Bonds14

About 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea

1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea (PubChem CID 102416260) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
PubChem CID102416260
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
SMILESC=CCCC(CC)CNC(=O)Nc1ccc(C)c(NC(=O)NCC(CC)CCCC)c1
InChIInChI=1S/C25H42N4O2/c1-6-10-12-20(8-3)17-26-24(30)28-22-15-14-19(5)23(16-22)29-25(31)27-18-21(9-4)13-11-7-2/h6,14-16,20-21H,1,7-13,17-18H2,2-5H3,(H2,26,28,30)(H2,27,29,31)
InChIKeyMBSZYURWLDYAGN-UHFFFAOYSA-N
XLogP6.45
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424
ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate
CID 58918485
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate
CID 154593824
1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
CID 89220522
1-(2,3-dimethylphenyl)-3-(2-ethylhexyl)urea
CID 129089188
methyl 2-amino-N-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]-2-methyliminoethanimidate
CID 155029541
N'-(3-chloro-4-methylphenyl)-N-[(2S)-2-ethylhexyl]oxamide
CID 2291750
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
CID 58918481
N-[5-(hex-5-en-2-ylamino)-2-methylphenyl]acetamide
CID 104583832
1-(2,5-dimethoxyphenyl)-3-(2-ethylhexyl)urea
CID 75864935

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea?
The IUPAC name of 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea (CID 102416260) is 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea.
What is the SMILES notation for 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea?
The canonical SMILES for 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea is C=CCCC(CC)CNC(=O)Nc1ccc(C)c(NC(=O)NCC(CC)CCCC)c1.
What is the InChIKey of 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea?
The InChIKey is MBSZYURWLDYAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-6-10-12-20(8-3)17-26-24(30)28-22-15-14-19(5)23(16-22)29-25(31)27-18-21(9-4)13-11-7-2/h6,14-16,20-21H,1,7-13,17-18H2,2-5H3,(H2,26,28,30)(H2,27,29,31).
What are the key properties of 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea?
1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea has a molecular weight of 430.64 g/mol, XLogP of 6.45, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea is sourced from PubChem (CID 102416260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).