N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride

C20H28ClN3O3 — CID 2973405

IUPACN-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCOc1cc(CNCc2cccnc2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-20(2,3)23-19(24)14-26-17-8-7-15(10-18(17)25-4)11-22-13-16-6-5-9-21-12-16;/h5-10,12,22H,11,13-14H2,1-4H3,(H,23,24);1H
InChIKeyZKBZFLPTOJEYIX-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.10
Rot. Bonds8

About N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride

N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride (PubChem CID 2973405) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
PubChem CID2973405
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC NameN-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCOc1cc(CNCc2cccnc2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-20(2,3)23-19(24)14-26-17-8-7-15(10-18(17)25-4)11-22-13-16-6-5-9-21-12-16;/h5-10,12,22H,11,13-14H2,1-4H3,(H,23,24);1H
InChIKeyZKBZFLPTOJEYIX-UHFFFAOYSA-N
XLogP3.10
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride (CID 2973405) is N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride is COc1cc(CNCc2cccnc2)ccc1OCC(=O)NC(C)(C)C.Cl.
What is the InChIKey of N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is ZKBZFLPTOJEYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.ClH/c1-20(2,3)23-19(24)14-26-17-8-7-15(10-18(17)25-4)11-22-13-16-6-5-9-21-12-16;/h5-10,12,22H,11,13-14H2,1-4H3,(H,23,24);1H.
What are the key properties of N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride?
N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 2973405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).