4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide

C24H26N5O2+ — CID 9467803

IUPAC4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
SMILESO=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C24H25N5O2/c30-24(25-16-22(23-8-5-15-31-23)28-13-3-4-14-28)19-11-9-18(10-12-19)17-29-21-7-2-1-6-20(21)26-27-29/h1-2,5-12,15,22H,3-4,13-14,16-17H2,(H,25,30)/p+1/t22-/m0/s1
InChIKeyVQHPIFOBUHLRMD-QFIPXVFZSA-O
MW416.51 g/mol
LogP2.22
Rot. Bonds7

About 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide (PubChem CID 9467803) has the molecular formula C24H26N5O2+ and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
PubChem CID9467803
Molecular FormulaC24H26N5O2+
Molecular Weight416.51 g/mol
Exact Mass416.21
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
SMILESO=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C24H25N5O2/c30-24(25-16-22(23-8-5-15-31-23)28-13-3-4-14-28)19-11-9-18(10-12-19)17-29-21-7-2-1-6-20(21)26-27-29/h1-2,5-12,15,22H,3-4,13-14,16-17H2,(H,25,30)/p+1/t22-/m0/s1
InChIKeyVQHPIFOBUHLRMD-QFIPXVFZSA-O
XLogP2.22
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide
CID 9461134
4-(benzotriazol-1-ylmethyl)-N-(3-ethyl-2-morpholin-4-ylpentyl)benzamide
CID 46539633
N-[2-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 2565002
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-4-methylsulfonylbenzamide
CID 2481597
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9266520
4-(dimethylsulfamoyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 7719508
4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 7780349
4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide
CID 43061015
4-(benzotriazol-1-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 26928258
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7972668
N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9171913

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide (CID 9467803) is 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide is O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
The InChIKey is VQHPIFOBUHLRMD-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H25N5O2/c30-24(25-16-22(23-8-5-15-31-23)28-13-3-4-14-28)19-11-9-18(10-12-19)17-29-21-7-2-1-6-20(21)26-27-29/h1-2,5-12,15,22H,3-4,13-14,16-17H2,(H,25,30)/p+1/t22-/m0/s1.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide has a molecular weight of 416.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide is sourced from PubChem (CID 9467803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).