1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea

C25H44N4O2 — CID 101499424

IUPAC1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
SMILESCCCCC(CC)CNC(=O)Nc1cc(NC(=O)NC[C@H](CC)CCCC)ccc1C
InChIInChI=1S/C25H44N4O2/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/h14-16,20-21H,6-13,17-18H2,1-5H3,(H2,26,28,30)(H2,27,29,31)/t20-,21?/m1/s1
InChIKeyXRHQNEHFSQNYKI-VQCQRNETSA-N
MW432.65 g/mol
LogP6.67
Rot. Bonds14

About 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea

1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea (PubChem CID 101499424) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
PubChem CID101499424
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC Name1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
SMILESCCCCC(CC)CNC(=O)Nc1cc(NC(=O)NC[C@H](CC)CCCC)ccc1C
InChIInChI=1S/C25H44N4O2/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/h14-16,20-21H,6-13,17-18H2,1-5H3,(H2,26,28,30)(H2,27,29,31)/t20-,21?/m1/s1
InChIKeyXRHQNEHFSQNYKI-VQCQRNETSA-N
XLogP6.67
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
CID 102416260
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-(2,3-dimethylphenyl)-3-(2-ethylhexyl)urea
CID 129089188
1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
CID 89220522
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-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
CID 58918481
1-(2,5-dimethoxyphenyl)-3-(2-ethylhexyl)urea
CID 75864935
N-(5-chloro-2-methylphenyl)-2-(2-ethylhexylamino)acetamide
CID 103601419
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea?
The IUPAC name of 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea (CID 101499424) is 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea?
The canonical SMILES for 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea is CCCCC(CC)CNC(=O)Nc1cc(NC(=O)NC[C@H](CC)CCCC)ccc1C.
What is the InChIKey of 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea?
The InChIKey is XRHQNEHFSQNYKI-VQCQRNETSA-N. The full InChI is InChI=1S/C25H44N4O2/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/h14-16,20-21H,6-13,17-18H2,1-5H3,(H2,26,28,30)(H2,27,29,31)/t20-,21?/m1/s1.
What are the key properties of 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea?
1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea has a molecular weight of 432.65 g/mol, XLogP of 6.67, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea is sourced from PubChem (CID 101499424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).