N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C20H21N5O3 — CID 55839659

IUPACN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCCNc2ncccc2C#N)C1=O
InChIInChI=1S/C20H21N5O3/c1-14-20(27)25(16-6-2-3-7-17(16)28-14)12-8-18(26)22-10-11-24-19-15(13-21)5-4-9-23-19/h2-7,9,14H,8,10-12H2,1H3,(H,22,26)(H,23,24)
InChIKeyRBBDYRORHMLAII-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.69
Rot. Bonds7

About N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 55839659) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID55839659
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCCNc2ncccc2C#N)C1=O
InChIInChI=1S/C20H21N5O3/c1-14-20(27)25(16-6-2-3-7-17(16)28-14)12-8-18(26)22-10-11-24-19-15(13-21)5-4-9-23-19/h2-7,9,14H,8,10-12H2,1H3,(H,22,26)(H,23,24)
InChIKeyRBBDYRORHMLAII-UHFFFAOYSA-N
XLogP1.69
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 55839659) is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)NCCNc2ncccc2C#N)C1=O.
What is the InChIKey of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is RBBDYRORHMLAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-20(27)25(16-6-2-3-7-17(16)28-14)12-8-18(26)22-10-11-24-19-15(13-21)5-4-9-23-19/h2-7,9,14H,8,10-12H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 379.42 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 55839659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).