1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride

C11H18ClN3O — CID 155817741

IUPAC1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
SMILESCNCCNC(=O)NCc1ccccc1.Cl
InChIInChI=1S/C11H17N3O.ClH/c1-12-7-8-13-11(15)14-9-10-5-3-2-4-6-10;/h2-6,12H,7-9H2,1H3,(H2,13,14,15);1H
InChIKeyYOOGMARDJHDAHT-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.13
Rot. Bonds5

About 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride

1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride (PubChem CID 155817741) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
PubChem CID155817741
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
SMILESCNCCNC(=O)NCc1ccccc1.Cl
InChIInChI=1S/C11H17N3O.ClH/c1-12-7-8-13-11(15)14-9-10-5-3-2-4-6-10;/h2-6,12H,7-9H2,1H3,(H2,13,14,15);1H
InChIKeyYOOGMARDJHDAHT-UHFFFAOYSA-N
XLogP1.13
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
1-benzyl-3-methylurea;ethane
CID 90763782
4-(benzylcarbamoylamino)butylphosphonic acid
CID 167094446
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
CID 127052927
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea
CID 110747692
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
1-benzyl-3-but-3-ynylurea
CID 56765727
1-benzyl-3-(2-methyl-2-phenylpropyl)urea
CID 38887064
5-(benzylcarbamoylamino)pentanamide
CID 106235188

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride?
The IUPAC name of 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride (CID 155817741) is 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride.
What is the SMILES notation for 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride?
The canonical SMILES for 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride is CNCCNC(=O)NCc1ccccc1.Cl.
What is the InChIKey of 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride?
The InChIKey is YOOGMARDJHDAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.ClH/c1-12-7-8-13-11(15)14-9-10-5-3-2-4-6-10;/h2-6,12H,7-9H2,1H3,(H2,13,14,15);1H.
What are the key properties of 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride?
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride has a molecular weight of 243.74 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride is sourced from PubChem (CID 155817741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).