tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid

C22H27N3O3 — CID 166721648

IUPACtert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid
SMILESCN(CCCN(C(=O)O)C(C)(C)C)C(=O)c1ccc2cc(CC#N)ccc2c1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)25(21(27)28)13-5-12-24(4)20(26)19-9-8-17-14-16(10-11-23)6-7-18(17)15-19/h6-9,14-15H,5,10,12-13H2,1-4H3,(H,27,28)
InChIKeyOKXZTJQILBGUTM-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid

tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid (PubChem CID 166721648) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid
PubChem CID166721648
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid
SMILESCN(CCCN(C(=O)O)C(C)(C)C)C(=O)c1ccc2cc(CC#N)ccc2c1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)25(21(27)28)13-5-12-24(4)20(26)19-9-8-17-14-16(10-11-23)6-7-18(17)15-19/h6-9,14-15H,5,10,12-13H2,1-4H3,(H,27,28)
InChIKeyOKXZTJQILBGUTM-UHFFFAOYSA-N
XLogP4.15
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid (CID 166721648) is tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid is CN(CCCN(C(=O)O)C(C)(C)C)C(=O)c1ccc2cc(CC#N)ccc2c1.
What is the InChIKey of tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid?
The InChIKey is OKXZTJQILBGUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)25(21(27)28)13-5-12-24(4)20(26)19-9-8-17-14-16(10-11-23)6-7-18(17)15-19/h6-9,14-15H,5,10,12-13H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid?
tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid has a molecular weight of 381.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[6-(cyanomethyl)naphthalene-2-carbonyl]-methylamino]propyl]carbamic acid is sourced from PubChem (CID 166721648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).