N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide

C19H35N3O3 — CID 164604051

IUPACN-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C(=O)N1CC(CN)C1)C(C)OCC1CCCCC1
InChIInChI=1S/C19H35N3O3/c1-13(2)18(23)21-17(19(24)22-10-16(9-20)11-22)14(3)25-12-15-7-5-4-6-8-15/h13-17H,4-12,20H2,1-3H3,(H,21,23)
InChIKeyXVZKKCFSTBWAAU-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.53
Rot. Bonds8

About N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide

N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide (PubChem CID 164604051) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
PubChem CID164604051
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC NameN-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C(=O)N1CC(CN)C1)C(C)OCC1CCCCC1
InChIInChI=1S/C19H35N3O3/c1-13(2)18(23)21-17(19(24)22-10-16(9-20)11-22)14(3)25-12-15-7-5-4-6-8-15/h13-17H,4-12,20H2,1-3H3,(H,21,23)
InChIKeyXVZKKCFSTBWAAU-UHFFFAOYSA-N
XLogP1.53
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide (CID 164604051) is N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide is CC(C)C(=O)NC(C(=O)N1CC(CN)C1)C(C)OCC1CCCCC1.
What is the InChIKey of N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The InChIKey is XVZKKCFSTBWAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-13(2)18(23)21-17(19(24)22-10-16(9-20)11-22)14(3)25-12-15-7-5-4-6-8-15/h13-17H,4-12,20H2,1-3H3,(H,21,23).
What are the key properties of N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide has a molecular weight of 353.51 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)azetidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 164604051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).