1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea

C13H19BrN2O2 — CID 108898807

IUPAC1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
SMILESCCOCCCNC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-2-18-8-4-7-15-13(17)16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,15,16,17)
InChIKeyQCPJYIRTXXGCHR-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.67
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea

1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea (PubChem CID 108898807) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
PubChem CID108898807
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
SMILESCCOCCCNC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-2-18-8-4-7-15-13(17)16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,15,16,17)
InChIKeyQCPJYIRTXXGCHR-UHFFFAOYSA-N
XLogP2.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884600
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea
CID 108898647
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 75364739
1-[2-(3-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884611
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea
CID 108899023
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea (CID 108898807) is 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea is CCOCCCNC(=O)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea?
The InChIKey is QCPJYIRTXXGCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-18-8-4-7-15-13(17)16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,15,16,17).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea?
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea has a molecular weight of 315.21 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea is sourced from PubChem (CID 108898807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).