N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide

C20H20N4O2 — CID 94538711

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide
SMILESCCCN(C(=O)c1ccc2n[nH]nc2c1)[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C20H20N4O2/c1-3-10-24(13(2)19-12-14-6-4-5-7-18(14)26-19)20(25)15-8-9-16-17(11-15)22-23-21-16/h4-9,11-13H,3,10H2,1-2H3,(H,21,22,23)/t13-/m0/s1
InChIKeyWXBXRGAEBALSBA-ZDUSSCGKSA-N
MW348.41 g/mol
LogP4.32
Rot. Bonds5

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide (PubChem CID 94538711) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide
PubChem CID94538711
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide
SMILESCCCN(C(=O)c1ccc2n[nH]nc2c1)[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C20H20N4O2/c1-3-10-24(13(2)19-12-14-6-4-5-7-18(14)26-19)20(25)15-8-9-16-17(11-15)22-23-21-16/h4-9,11-13H,3,10H2,1-2H3,(H,21,22,23)/t13-/m0/s1
InChIKeyWXBXRGAEBALSBA-ZDUSSCGKSA-N
XLogP4.32
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide (CID 94538711) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide is CCCN(C(=O)c1ccc2n[nH]nc2c1)[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The InChIKey is WXBXRGAEBALSBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-10-24(13(2)19-12-14-6-4-5-7-18(14)26-19)20(25)15-8-9-16-17(11-15)22-23-21-16/h4-9,11-13H,3,10H2,1-2H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 94538711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).