N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide

C17H27N3O3 — CID 108877729

IUPACN-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)NCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-12-6-7-15(14(10-12)17(3,4)5)23-11-20-16(22)19-9-8-18-13(2)21/h6-7,10H,8-9,11H2,1-5H3,(H,18,21)(H2,19,20,22)
InChIKeyMBMMBXDPJMWNRB-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.06
Rot. Bonds6

About N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide

N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide (PubChem CID 108877729) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
PubChem CID108877729
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC NameN-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)NCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-12-6-7-15(14(10-12)17(3,4)5)23-11-20-16(22)19-9-8-18-13(2)21/h6-7,10H,8-9,11H2,1-5H3,(H,18,21)(H2,19,20,22)
InChIKeyMBMMBXDPJMWNRB-UHFFFAOYSA-N
XLogP2.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.06
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
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810
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-(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
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108877667
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108877542

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide (CID 108877729) is N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide is CC(=O)NCCNC(=O)NCOc1ccc(C)cc1C(C)(C)C.
What is the InChIKey of N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide?
The InChIKey is MBMMBXDPJMWNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-6-7-15(14(10-12)17(3,4)5)23-11-20-16(22)19-9-8-18-13(2)21/h6-7,10H,8-9,11H2,1-5H3,(H,18,21)(H2,19,20,22).
What are the key properties of N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide?
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide has a molecular weight of 321.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide is sourced from PubChem (CID 108877729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).