2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide

C25H31N5O — CID 112839507

IUPAC2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccc(NCc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H31N5O/c31-25(20-29-14-6-1-2-7-15-29)28-24-12-10-23(11-13-24)26-16-22-17-27-30(19-22)18-21-8-4-3-5-9-21/h3-5,8-13,17,19,26H,1-2,6-7,14-16,18,20H2,(H,28,31)
InChIKeyJGYLEHARIYHIFX-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.36
Rot. Bonds8

About 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide

2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide (PubChem CID 112839507) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide
PubChem CID112839507
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccc(NCc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H31N5O/c31-25(20-29-14-6-1-2-7-15-29)28-24-12-10-23(11-13-24)26-16-22-17-27-30(19-22)18-21-8-4-3-5-9-21/h3-5,8-13,17,19,26H,1-2,6-7,14-16,18,20H2,(H,28,31)
InChIKeyJGYLEHARIYHIFX-UHFFFAOYSA-N
XLogP4.36
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 43503098
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CID 43503117
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
N-[(1-methylpyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 43231929
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527
N-(1-benzylpyrazol-4-yl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19397538
N-[(1-benzylpyrazol-4-yl)methyl]-6-tert-butylsulfonylpyridin-3-amine
CID 133374077
2-(azepan-1-yl)-N-(4-phenoxyphenyl)acetamide chloride
CID 53350713
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
CID 43503102

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide (CID 112839507) is 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide is O=C(CN1CCCCCC1)Nc1ccc(NCc2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide?
The InChIKey is JGYLEHARIYHIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c31-25(20-29-14-6-1-2-7-15-29)28-24-12-10-23(11-13-24)26-16-22-17-27-30(19-22)18-21-8-4-3-5-9-21/h3-5,8-13,17,19,26H,1-2,6-7,14-16,18,20H2,(H,28,31).
What are the key properties of 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide?
2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide has a molecular weight of 417.56 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide is sourced from PubChem (CID 112839507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).