N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile

C27H31N5O2 — CID 154694158

IUPACN-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
SMILESCNCC(C)c1ccc(C#N)cc1.O=C(Cc1ccccc1)Nc1ccc(OC2CNC2)cn1
InChIInChI=1S/C16H17N3O2.C11H14N2/c20-16(8-12-4-2-1-3-5-12)19-15-7-6-13(11-18-15)21-14-9-17-10-14;1-9(8-13-2)11-5-3-10(7-12)4-6-11/h1-7,11,14,17H,8-10H2,(H,18,19,20);3-6,9,13H,8H2,1-2H3
InChIKeyCMMASEAJXKNCQR-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.49
Rot. Bonds8

About N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile

N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile (PubChem CID 154694158) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile.

Molecular Properties

Compound NameN-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
PubChem CID154694158
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
SMILESCNCC(C)c1ccc(C#N)cc1.O=C(Cc1ccccc1)Nc1ccc(OC2CNC2)cn1
InChIInChI=1S/C16H17N3O2.C11H14N2/c20-16(8-12-4-2-1-3-5-12)19-15-7-6-13(11-18-15)21-14-9-17-10-14;1-9(8-13-2)11-5-3-10(7-12)4-6-11/h1-7,11,14,17H,8-10H2,(H,18,19,20);3-6,9,13H,8H2,1-2H3
InChIKeyCMMASEAJXKNCQR-UHFFFAOYSA-N
XLogP3.49
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?
The IUPAC name of N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile (CID 154694158) is N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile.
What is the SMILES notation for N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?
The canonical SMILES for N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile is CNCC(C)c1ccc(C#N)cc1.O=C(Cc1ccccc1)Nc1ccc(OC2CNC2)cn1.
What is the InChIKey of N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?
The InChIKey is CMMASEAJXKNCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.C11H14N2/c20-16(8-12-4-2-1-3-5-12)19-15-7-6-13(11-18-15)21-14-9-17-10-14;1-9(8-13-2)11-5-3-10(7-12)4-6-11/h1-7,11,14,17H,8-10H2,(H,18,19,20);3-6,9,13H,8H2,1-2H3.
What are the key properties of N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?
N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile has a molecular weight of 457.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile is sourced from PubChem (CID 154694158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).