N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

C23H28ClN5O2 — CID 171712061

IUPACN-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCCc1nc(-c2cccc(NC(=O)c3ccc(OC)c(CC4CCNC4)c3)c2)n[nH]1.Cl
InChIInChI=1S/C23H27N5O2.ClH/c1-3-21-26-22(28-27-21)16-5-4-6-19(13-16)25-23(29)17-7-8-20(30-2)18(12-17)11-15-9-10-24-14-15;/h4-8,12-13,15,24H,3,9-11,14H2,1-2H3,(H,25,29)(H,26,27,28);1H
InChIKeyOFHKCUCMWPYCIH-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.87
Rot. Bonds7

About N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (PubChem CID 171712061) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
PubChem CID171712061
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC NameN-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCCc1nc(-c2cccc(NC(=O)c3ccc(OC)c(CC4CCNC4)c3)c2)n[nH]1.Cl
InChIInChI=1S/C23H27N5O2.ClH/c1-3-21-26-22(28-27-21)16-5-4-6-19(13-16)25-23(29)17-7-8-20(30-2)18(12-17)11-15-9-10-24-14-15;/h4-8,12-13,15,24H,3,9-11,14H2,1-2H3,(H,25,29)(H,26,27,28);1H
InChIKeyOFHKCUCMWPYCIH-UHFFFAOYSA-N
XLogP3.87
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-(1-propylpyrazol-4-yl)-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
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CID 171709502
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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (CID 171712061) is N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is CCc1nc(-c2cccc(NC(=O)c3ccc(OC)c(CC4CCNC4)c3)c2)n[nH]1.Cl.
What is the InChIKey of N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The InChIKey is OFHKCUCMWPYCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.ClH/c1-3-21-26-22(28-27-21)16-5-4-6-19(13-16)25-23(29)17-7-8-20(30-2)18(12-17)11-15-9-10-24-14-15;/h4-8,12-13,15,24H,3,9-11,14H2,1-2H3,(H,25,29)(H,26,27,28);1H.
What are the key properties of N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 171712061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).