2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide

C21H26N6O — CID 154866577

IUPAC2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide
SMILESO=C(CN1CCCNCC1)NCc1cn(Cc2cccc3ccccc23)nn1
InChIInChI=1S/C21H26N6O/c28-21(16-26-11-4-9-22-10-12-26)23-13-19-15-27(25-24-19)14-18-7-3-6-17-5-1-2-8-20(17)18/h1-3,5-8,15,22H,4,9-14,16H2,(H,23,28)
InChIKeyZXZGKRIIIZSIMT-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.39
Rot. Bonds6

About 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide

2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide (PubChem CID 154866577) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide
PubChem CID154866577
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide
SMILESO=C(CN1CCCNCC1)NCc1cn(Cc2cccc3ccccc23)nn1
InChIInChI=1S/C21H26N6O/c28-21(16-26-11-4-9-22-10-12-26)23-13-19-15-27(25-24-19)14-18-7-3-6-17-5-1-2-8-20(17)18/h1-3,5-8,15,22H,4,9-14,16H2,(H,23,28)
InChIKeyZXZGKRIIIZSIMT-UHFFFAOYSA-N
XLogP1.39
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 172895290
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CID 62369644
2-(1,4-diazepan-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide
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3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide
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2-(1,4-diazepan-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
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2-(1,4-diazepan-1-yl)-N-[(4-hydroxyphenyl)methyl]acetamide
CID 114332159
2-piperazin-1-yl-N-(pyridazin-3-ylmethyl)acetamide
CID 106896052
2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]phenyl]acetamide
CID 62837195
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 43162513
N-[(4-cyanophenyl)methyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62837229
2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 62838697
N-(phenanthridin-6-ylmethyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide
CID 90006117

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide (CID 154866577) is 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide is O=C(CN1CCCNCC1)NCc1cn(Cc2cccc3ccccc23)nn1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide?
The InChIKey is ZXZGKRIIIZSIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c28-21(16-26-11-4-9-22-10-12-26)23-13-19-15-27(25-24-19)14-18-7-3-6-17-5-1-2-8-20(17)18/h1-3,5-8,15,22H,4,9-14,16H2,(H,23,28).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide?
2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide has a molecular weight of 378.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 154866577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).