1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea

C13H21N3O — CID 110748297

IUPAC1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea
SMILESCC(NC(=O)NCC(C)(C)C)c1ccncc1
InChIInChI=1S/C13H21N3O/c1-10(11-5-7-14-8-6-11)16-12(17)15-9-13(2,3)4/h5-8,10H,9H2,1-4H3,(H2,15,16,17)
InChIKeyFWJIBMDPTZTRJN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.49
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea

1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea (PubChem CID 110748297) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea
PubChem CID110748297
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea
SMILESCC(NC(=O)NCC(C)(C)C)c1ccncc1
InChIInChI=1S/C13H21N3O/c1-10(11-5-7-14-8-6-11)16-12(17)15-9-13(2,3)4/h5-8,10H,9H2,1-4H3,(H2,15,16,17)
InChIKeyFWJIBMDPTZTRJN-UHFFFAOYSA-N
XLogP2.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)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

3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
1-propan-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 110748295
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
2-bromo-2-methyl-N-(1-pyridin-4-ylethyl)propanamide
CID 82110375
3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 81069615
1-(1H-pyrazol-5-ylmethyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 95152555
2-methyl-2-(methylamino)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
CID 81409982
2-(methylamino)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 81409723
3-amino-2,2,3-trimethyl-N-[(1S)-1-pyridin-4-ylethyl]butanamide
CID 81410592
1-cyclopropyl-3-(1-pyridin-4-ylethyl)urea
CID 115575131
2-amino-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
CID 76893776
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 97314303

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea (CID 110748297) is 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea is CC(NC(=O)NCC(C)(C)C)c1ccncc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea?
The InChIKey is FWJIBMDPTZTRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(11-5-7-14-8-6-11)16-12(17)15-9-13(2,3)4/h5-8,10H,9H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea?
1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea has a molecular weight of 235.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea is sourced from PubChem (CID 110748297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).