(4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone

C17H20N2O — CID 17127021

IUPAC(4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone
SMILESCN1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C17H20N2O/c1-18-10-5-11-19(13-12-18)17(20)16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9H,5,10-13H2,1H3
InChIKeyZASHNSHZYJKPSE-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.62
Rot. Bonds1

About (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone

(4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone (PubChem CID 17127021) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone
PubChem CID17127021
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone
SMILESCN1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C17H20N2O/c1-18-10-5-11-19(13-12-18)17(20)16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9H,5,10-13H2,1H3
InChIKeyZASHNSHZYJKPSE-UHFFFAOYSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 2834616
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CID 9928326
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CID 11220185
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CID 11323940
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CID 14553615
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CID 20638589
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CID 229390
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CID 779170
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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone (CID 17127021) is (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone is CN1CCCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone?
The InChIKey is ZASHNSHZYJKPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-18-10-5-11-19(13-12-18)17(20)16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9H,5,10-13H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone?
(4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone has a molecular weight of 268.36 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-naphthalen-1-ylmethanone is sourced from PubChem (CID 17127021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).