1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea

C16H27N3O — CID 83117113

IUPAC1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea
SMILESCC(C)CC(NCCNC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C16H27N3O/c1-13(2)12-15(14-8-6-5-7-9-14)17-10-11-18-16(20)19(3)4/h5-9,13,15,17H,10-12H2,1-4H3,(H,18,20)
InChIKeyOWOQCKHTAFDLPU-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.63
Rot. Bonds7

About 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea

1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea (PubChem CID 83117113) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea
PubChem CID83117113
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea
SMILESCC(C)CC(NCCNC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C16H27N3O/c1-13(2)12-15(14-8-6-5-7-9-14)17-10-11-18-16(20)19(3)4/h5-9,13,15,17H,10-12H2,1-4H3,(H,18,20)
InChIKeyOWOQCKHTAFDLPU-UHFFFAOYSA-N
XLogP2.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea 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

1,1-dimethyl-3-[2-(2-phenylpropylamino)ethyl]urea
CID 83116479
2-[(3-methyl-1-phenylbutyl)amino]acetic acid
CID 43135143
2-[(3-methyl-1-phenylbutyl)amino]acetamide
CID 16774188
3-methyl-N-(2-methylsulfonylethyl)-1-phenylbutan-1-amine
CID 60714061
N'-cyclopropyl-N'-methyl-N-(3-methyl-1-phenylbutyl)ethane-1,2-diamine
CID 62977565
4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol
CID 43224537
1,1-dimethyl-3-[2-[1-(2-methylphenyl)ethylamino]ethyl]urea
CID 83116277
3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
CID 60697526
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
1-(3-methyl-1-phenylbutyl)-3-propylurea
CID 133230839
2-[methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 8913845
3-(2-anilinoethyl)-1,1-dimethylurea
CID 142040993

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea (CID 83117113) is 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea is CC(C)CC(NCCNC(=O)N(C)C)c1ccccc1.
What is the InChIKey of 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea?
The InChIKey is OWOQCKHTAFDLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)12-15(14-8-6-5-7-9-14)17-10-11-18-16(20)19(3)4/h5-9,13,15,17H,10-12H2,1-4H3,(H,18,20).
What are the key properties of 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea?
1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea has a molecular weight of 277.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea is sourced from PubChem (CID 83117113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).