1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea

C15H24N2O2 — CID 38270007

IUPAC1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NCCC(C)(C)C)c1
InChIInChI=1S/C15H24N2O2/c1-15(2,3)8-9-16-14(18)17-11-12-6-5-7-13(10-12)19-4/h5-7,10H,8-9,11H2,1-4H3,(H2,16,17,18)
InChIKeyBHODSRRSHORGCE-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.93
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea

1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 38270007) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea
PubChem CID38270007
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NCCC(C)(C)C)c1
InChIInChI=1S/C15H24N2O2/c1-15(2,3)8-9-16-14(18)17-11-12-6-5-7-13(10-12)19-4/h5-7,10H,8-9,11H2,1-4H3,(H2,16,17,18)
InChIKeyBHODSRRSHORGCE-UHFFFAOYSA-N
XLogP2.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 59778690
1-(2-aminoethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 117235446
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108898360
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
1-[2-(3-hydroxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60602886
1-[2-(3,5-dichlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60591409
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
1-[(3-methoxyphenyl)methyl]-3-[2-[3-[2-[(3-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
CID 27060588
N-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]furan-2-carboxamide
CID 36505080
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108891449
5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686299

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea (CID 38270007) is 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)NCCC(C)(C)C)c1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is BHODSRRSHORGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-15(2,3)8-9-16-14(18)17-11-12-6-5-7-13(10-12)19-4/h5-7,10H,8-9,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea?
1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 264.37 g/mol, XLogP of 2.93, 5 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-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 38270007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).