1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea

C16H26N2O — CID 86998783

IUPAC1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea
SMILESCCCCN(CC)C(=O)NC(C)c1ccccc1C
InChIInChI=1S/C16H26N2O/c1-5-7-12-18(6-2)16(19)17-14(4)15-11-9-8-10-13(15)3/h8-11,14H,5-7,12H2,1-4H3,(H,17,19)
InChIKeyXFTWAJOFUNWNFU-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.89
Rot. Bonds6

About 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea

1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea (PubChem CID 86998783) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea
PubChem CID86998783
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea
SMILESCCCCN(CC)C(=O)NC(C)c1ccccc1C
InChIInChI=1S/C16H26N2O/c1-5-7-12-18(6-2)16(19)17-14(4)15-11-9-8-10-13(15)3/h8-11,14H,5-7,12H2,1-4H3,(H,17,19)
InChIKeyXFTWAJOFUNWNFU-UHFFFAOYSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(2-methylphenyl)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066150
3-[1-(2-chlorophenyl)ethyl]-1,1-diethylurea
CID 115583154
1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[1-(2-methylphenyl)ethyl]urea
CID 86998774
4-[[butyl(ethyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027362
3-benzhydryl-1,1-dibutylurea
CID 108867480
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641
1-ethyl-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 71056228
2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 81374930
N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
CID 18071549
1,1-dibutyl-3-(2,3-dimethylphenyl)urea
CID 4157557
methyl N-[1-(2-methylphenyl)ethyl]carbamate
CID 112683657
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea?
The IUPAC name of 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea (CID 86998783) is 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea?
The canonical SMILES for 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea is CCCCN(CC)C(=O)NC(C)c1ccccc1C.
What is the InChIKey of 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea?
The InChIKey is XFTWAJOFUNWNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-5-7-12-18(6-2)16(19)17-14(4)15-11-9-8-10-13(15)3/h8-11,14H,5-7,12H2,1-4H3,(H,17,19).
What are the key properties of 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea?
1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea has a molecular weight of 262.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea is sourced from PubChem (CID 86998783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).