cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone

C21H26N2O — CID 171329068

IUPACcyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H26N2O/c24-21(18-8-4-9-18)23-13-5-12-22(14-15-23)16-19-10-3-7-17-6-1-2-11-20(17)19/h1-3,6-7,10-11,18H,4-5,8-9,12-16H2
InChIKeyUKENTBAHCGKDHK-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.67
Rot. Bonds3

About cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 171329068) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID171329068
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Namecyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H26N2O/c24-21(18-8-4-9-18)23-13-5-12-22(14-15-23)16-19-10-3-7-17-6-1-2-11-20(17)19/h1-3,6-7,10-11,18H,4-5,8-9,12-16H2
InChIKeyUKENTBAHCGKDHK-UHFFFAOYSA-N
XLogP3.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56707165
1-[4-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9397930
(3-aminocyclohexyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 119834669
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(1-benzylsulfonylpiperidin-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 55686553
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone
CID 43920568
cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 135120176
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
CID 2903793

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 171329068) is cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCC1)N1CCCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UKENTBAHCGKDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c24-21(18-8-4-9-18)23-13-5-12-22(14-15-23)16-19-10-3-7-17-6-1-2-11-20(17)19/h1-3,6-7,10-11,18H,4-5,8-9,12-16H2.
What are the key properties of cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 322.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 171329068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).