1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea

C27H40N2O — CID 15589244

IUPAC1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea
SMILESCCc1ccc(C(CC)(CC)NC(=O)NC(CC)(CC)c2ccc(CC)cc2)cc1
InChIInChI=1S/C27H40N2O/c1-7-21-13-17-23(18-14-21)26(9-3,10-4)28-25(30)29-27(11-5,12-6)24-19-15-22(8-2)16-20-24/h13-20H,7-12H2,1-6H3,(H2,28,29,30)
InChIKeyLKZGNAGJVDZGMM-UHFFFAOYSA-N
MW408.63 g/mol
LogP6.84
Rot. Bonds10

About 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea

1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea (PubChem CID 15589244) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea.

Molecular Properties

Compound Name1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea
PubChem CID15589244
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea
SMILESCCc1ccc(C(CC)(CC)NC(=O)NC(CC)(CC)c2ccc(CC)cc2)cc1
InChIInChI=1S/C27H40N2O/c1-7-21-13-17-23(18-14-21)26(9-3,10-4)28-25(30)29-27(11-5,12-6)24-19-15-22(8-2)16-20-24/h13-20H,7-12H2,1-6H3,(H2,28,29,30)
InChIKeyLKZGNAGJVDZGMM-UHFFFAOYSA-N
XLogP6.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 3-(4-ethylphenyl)-3-(propylamino)pentanoate
CID 65236066
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CID 61046363
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(2S)-2-amino-N-[2-(4-ethylphenyl)propan-2-yl]propanamide
CID 119337733
3-(4-ethylphenyl)pentan-3-ol
CID 62543234
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
1-tert-butyl-3-[1-(4-ethylphenyl)ethyl]urea
CID 108896878
2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid
CID 155969124
1-tert-butyl-4-ethylbenzene
CID 157359507
2-amino-N-[2-(4-ethylphenyl)propan-2-yl]pentanamide
CID 119337742
2-(4-ethylphenyl)-2-(propan-2-ylamino)butanoic acid
CID 43754189
2-[acetyl(methyl)amino]-2-(4-ethylphenyl)butanoic acid
CID 55233997

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea?
The IUPAC name of 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea (CID 15589244) is 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea.
What is the SMILES notation for 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea?
The canonical SMILES for 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea is CCc1ccc(C(CC)(CC)NC(=O)NC(CC)(CC)c2ccc(CC)cc2)cc1.
What is the InChIKey of 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea?
The InChIKey is LKZGNAGJVDZGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c1-7-21-13-17-23(18-14-21)26(9-3,10-4)28-25(30)29-27(11-5,12-6)24-19-15-22(8-2)16-20-24/h13-20H,7-12H2,1-6H3,(H2,28,29,30).
What are the key properties of 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea?
1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea has a molecular weight of 408.63 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(4-ethylphenyl)pentan-3-yl]urea is sourced from PubChem (CID 15589244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).