1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea

C14H21BrN2O — CID 42944216

IUPAC1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NC(C)c1ccccc1Br
InChIInChI=1S/C14H21BrN2O/c1-4-11(5-2)17-14(18)16-10(3)12-8-6-7-9-13(12)15/h6-11H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyJWMQQRFPNQCPDT-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.00
Rot. Bonds5

About 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea

1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea (PubChem CID 42944216) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea
PubChem CID42944216
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NC(C)c1ccccc1Br
InChIInChI=1S/C14H21BrN2O/c1-4-11(5-2)17-14(18)16-10(3)12-8-6-7-9-13(12)15/h6-11H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyJWMQQRFPNQCPDT-UHFFFAOYSA-N
XLogP4.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-Benzyl-3-cyclohexylurea
CID 544877
1-Tert-butyl-3-(alpha-methylbenzyl)urea
CID 306576
N-(2-bromobenzyl)acetamide
CID 2824953
N-[1-(4-bromophenyl)ethyl]-N-hydroxyurea
CID 10634989
1-[(1S)-1-phenylethyl]-3-(3-phenylpropyl)urea
CID 94519439
1-[(1S)-1-phenylpropyl]-3-(3-phenylpropyl)urea
CID 127044926
1-Cyclohexyl-3-(1-phenylethyl)urea
CID 2930832
1-cyclohexyl-3-[(1S)-1-phenylethyl]urea
CID 840472
N-Benzyl-N'-tert-butylurea
CID 306574
1,3-Bis(alpha-methylbenzyl)urea
CID 3291438
N-benzyl-N'-cyclohexyl-N-methylurea
CID 306664
1-Cyclohexyl-3-(1-phenylpropyl)urea
CID 6467735

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea (CID 42944216) is 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)NC(C)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea?
The InChIKey is JWMQQRFPNQCPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-4-11(5-2)17-14(18)16-10(3)12-8-6-7-9-13(12)15/h6-11H,4-5H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea?
1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea has a molecular weight of 313.24 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-pentan-3-ylurea is sourced from PubChem (CID 42944216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).