1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea

C14H22N2O2 — CID 21361439

IUPAC1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)9-10-15-13(17)16-11-5-7-12(18-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyPCHNVQUWFDSNGK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.25
Rot. Bonds4

About 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea

1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea (PubChem CID 21361439) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
PubChem CID21361439
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)9-10-15-13(17)16-11-5-7-12(18-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyPCHNVQUWFDSNGK-UHFFFAOYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-(4-methoxyphenyl)urea
CID 6457975
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
1-(6-hydroxyhexyl)-3-(4-methoxyphenyl)urea
CID 103918690
4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 121063356
N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 32527019
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)urea
CID 51244378
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 727799
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
CID 23022726
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea (CID 21361439) is 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCCC(C)(C)C)cc1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea?
The InChIKey is PCHNVQUWFDSNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)9-10-15-13(17)16-11-5-7-12(18-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea?
1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea has a molecular weight of 250.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 21361439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).