tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate

C18H25N3O4 — CID 18967866

IUPACtert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate
SMILESCc1cc(C#N)cc(C)c1OCCCC(=O)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O4/c1-12-9-14(11-19)10-13(2)16(12)24-8-6-7-15(22)21(20)17(23)25-18(3,4)5/h9-10H,6-8,20H2,1-5H3
InChIKeyUQHAORVMICPRKY-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate

tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate (PubChem CID 18967866) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate
PubChem CID18967866
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate
SMILESCc1cc(C#N)cc(C)c1OCCCC(=O)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O4/c1-12-9-14(11-19)10-13(2)16(12)24-8-6-7-15(22)21(20)17(23)25-18(3,4)5/h9-10H,6-8,20H2,1-5H3
InChIKeyUQHAORVMICPRKY-UHFFFAOYSA-N
XLogP2.97
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79622459
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384
N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)acetamide
CID 65472840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate (CID 18967866) is tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate is Cc1cc(C#N)cc(C)c1OCCCC(=O)N(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate?
The InChIKey is UQHAORVMICPRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12-9-14(11-19)10-13(2)16(12)24-8-6-7-15(22)21(20)17(23)25-18(3,4)5/h9-10H,6-8,20H2,1-5H3.
What are the key properties of tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate?
tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[4-(4-cyano-2,6-dimethylphenoxy)butanoyl]carbamate is sourced from PubChem (CID 18967866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).