3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile

C18H17N5 — CID 97336131

IUPAC3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile
SMILESC[C@H](NCc1ccnc(-n2ccnc2)c1)c1cccc(C#N)c1
InChIInChI=1S/C18H17N5/c1-14(17-4-2-3-15(9-17)11-19)22-12-16-5-6-21-18(10-16)23-8-7-20-13-23/h2-10,13-14,22H,12H2,1H3/t14-/m0/s1
InChIKeyKECACXHFWSZDCQ-AWEZNQCLSA-N
MW303.37 g/mol
LogP2.99
Rot. Bonds5

About 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile

3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile (PubChem CID 97336131) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile
PubChem CID97336131
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile
SMILESC[C@H](NCc1ccnc(-n2ccnc2)c1)c1cccc(C#N)c1
InChIInChI=1S/C18H17N5/c1-14(17-4-2-3-15(9-17)11-19)22-12-16-5-6-21-18(10-16)23-8-7-20-13-23/h2-10,13-14,22H,12H2,1H3/t14-/m0/s1
InChIKeyKECACXHFWSZDCQ-AWEZNQCLSA-N
XLogP2.99
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile (CID 97336131) is 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile is C[C@H](NCc1ccnc(-n2ccnc2)c1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile?
The InChIKey is KECACXHFWSZDCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N5/c1-14(17-4-2-3-15(9-17)11-19)22-12-16-5-6-21-18(10-16)23-8-7-20-13-23/h2-10,13-14,22H,12H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile?
3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile has a molecular weight of 303.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-imidazol-1-yl-4-pyridinyl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 97336131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).