1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea

C18H31N3O2 — CID 108877652

IUPAC1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
SMILESCc1ccc(OCNC(=O)NCCCN(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-14-8-9-16(15(12-14)18(2,3)4)23-13-20-17(22)19-10-7-11-21(5)6/h8-9,12H,7,10-11,13H2,1-6H3,(H2,19,20,22)
InChIKeyGKBPACXQBDYUGL-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.88
Rot. Bonds7

About 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea (PubChem CID 108877652) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
PubChem CID108877652
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
SMILESCc1ccc(OCNC(=O)NCCCN(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-14-8-9-16(15(12-14)18(2,3)4)23-13-20-17(22)19-10-7-11-21(5)6/h8-9,12H,7,10-11,13H2,1-6H3,(H2,19,20,22)
InChIKeyGKBPACXQBDYUGL-UHFFFAOYSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
CID 108877547
1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
CID 108877525
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630
3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877619

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea?
The IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea (CID 108877652) is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea.
What is the SMILES notation for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea?
The canonical SMILES for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea is Cc1ccc(OCNC(=O)NCCCN(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea?
The InChIKey is GKBPACXQBDYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14-8-9-16(15(12-14)18(2,3)4)23-13-20-17(22)19-10-7-11-21(5)6/h8-9,12H,7,10-11,13H2,1-6H3,(H2,19,20,22).
What are the key properties of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea?
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea has a molecular weight of 321.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea is sourced from PubChem (CID 108877652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).