N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide

C18H19N5O2 — CID 154872711

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H19N5O2/c1-3-17(24)19-13-8-10-14(11-9-13)22(2)18(25)12-23-16-7-5-4-6-15(16)20-21-23/h4-11H,3,12H2,1-2H3,(H,19,24)
InChIKeyQCJZYSSNHQLYTH-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.44
Rot. Bonds5

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide (PubChem CID 154872711) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide
PubChem CID154872711
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H19N5O2/c1-3-17(24)19-13-8-10-14(11-9-13)22(2)18(25)12-23-16-7-5-4-6-15(16)20-21-23/h4-11H,3,12H2,1-2H3,(H,19,24)
InChIKeyQCJZYSSNHQLYTH-UHFFFAOYSA-N
XLogP2.44
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide (CID 154872711) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide is CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide?
The InChIKey is QCJZYSSNHQLYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-3-17(24)19-13-8-10-14(11-9-13)22(2)18(25)12-23-16-7-5-4-6-15(16)20-21-23/h4-11H,3,12H2,1-2H3,(H,19,24).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide has a molecular weight of 337.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-methylamino]phenyl]propanamide is sourced from PubChem (CID 154872711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).