6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid

C19H30N2O4 — CID 108877547

IUPAC6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
SMILESCc1ccc(OCNC(=O)NCCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30N2O4/c1-14-9-10-16(15(12-14)19(2,3)4)25-13-21-18(24)20-11-7-5-6-8-17(22)23/h9-10,12H,5-8,11,13H2,1-4H3,(H,22,23)(H2,20,21,24)
InChIKeyHYBBWWRTBGOXJX-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.57
Rot. Bonds9

About 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid

6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid (PubChem CID 108877547) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
PubChem CID108877547
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
SMILESCc1ccc(OCNC(=O)NCCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30N2O4/c1-14-9-10-16(15(12-14)19(2,3)4)25-13-21-18(24)20-11-7-5-6-8-17(22)23/h9-10,12H,5-8,11,13H2,1-4H3,(H,22,23)(H2,20,21,24)
InChIKeyHYBBWWRTBGOXJX-UHFFFAOYSA-N
XLogP3.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.57
H-Bond Donors ≤ 53
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-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
CID 108877652
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
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-phenylurea
CID 108877626
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
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
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108877667

Frequently Asked Questions

What is the IUPAC name of 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid (CID 108877547) is 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid is Cc1ccc(OCNC(=O)NCCCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid?
The InChIKey is HYBBWWRTBGOXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-14-9-10-16(15(12-14)19(2,3)4)25-13-21-18(24)20-11-7-5-6-8-17(22)23/h9-10,12H,5-8,11,13H2,1-4H3,(H,22,23)(H2,20,21,24).
What are the key properties of 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid?
6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 108877547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).