1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea

C21H29N3O — CID 57286486

IUPAC1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea
SMILESCCCCN(CCc1cccc(NC(=O)NC)c1)Cc1ccccc1
InChIInChI=1S/C21H29N3O/c1-3-4-14-24(17-19-9-6-5-7-10-19)15-13-18-11-8-12-20(16-18)23-21(25)22-2/h5-12,16H,3-4,13-15,17H2,1-2H3,(H2,22,23,25)
InChIKeyVUNBEMCKDBVKQJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.28
Rot. Bonds9

About 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea

1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea (PubChem CID 57286486) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea
PubChem CID57286486
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea
SMILESCCCCN(CCc1cccc(NC(=O)NC)c1)Cc1ccccc1
InChIInChI=1S/C21H29N3O/c1-3-4-14-24(17-19-9-6-5-7-10-19)15-13-18-11-8-12-20(16-18)23-21(25)22-2/h5-12,16H,3-4,13-15,17H2,1-2H3,(H2,22,23,25)
InChIKeyVUNBEMCKDBVKQJ-UHFFFAOYSA-N
XLogP4.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-aminopropyl)phenyl]-3-methylurea
CID 89494810
1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193
1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956217
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea
CID 54410248
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220
1-methyl-3-phenylurea;propane
CID 142949663
N-butyl-N-[[3-[(2-phenylhydrazinyl)methyl]phenyl]methyl]butan-1-amine
CID 169384956
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea?
The IUPAC name of 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea (CID 57286486) is 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea is CCCCN(CCc1cccc(NC(=O)NC)c1)Cc1ccccc1.
What is the InChIKey of 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea?
The InChIKey is VUNBEMCKDBVKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-4-14-24(17-19-9-6-5-7-10-19)15-13-18-11-8-12-20(16-18)23-21(25)22-2/h5-12,16H,3-4,13-15,17H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea?
1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea has a molecular weight of 339.48 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea is sourced from PubChem (CID 57286486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).