(2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone

C19H28N2O2 — CID 70713244

IUPAC(2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1N1CCCN(C(=O)C2(C)CCCCO2)CC1
InChIInChI=1S/C19H28N2O2/c1-16-8-3-4-9-17(16)20-11-7-12-21(14-13-20)18(22)19(2)10-5-6-15-23-19/h3-4,8-9H,5-7,10-15H2,1-2H3
InChIKeyJXEHIPMJBAXSTE-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.99
Rot. Bonds2

About (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone

(2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70713244) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID70713244
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1N1CCCN(C(=O)C2(C)CCCCO2)CC1
InChIInChI=1S/C19H28N2O2/c1-16-8-3-4-9-17(16)20-11-7-12-21(14-13-20)18(22)19(2)10-5-6-15-23-19/h3-4,8-9H,5-7,10-15H2,1-2H3
InChIKeyJXEHIPMJBAXSTE-UHFFFAOYSA-N
XLogP2.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylphenyl)piperazin-1-yl]-(3-methylpiperidin-3-yl)methanone
CID 119946184
[4-(2-methylphenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
CID 63141362
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyloxan-2-yl)methanone
CID 70760207
[(2R)-2-methyloxan-2-yl]-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]methanone
CID 125170177
azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 108978812
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976
[(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 126435893
(3-methoxyphenyl)-[4-(2-methyloxane-2-carbonyl)piperazin-1-yl]methanone
CID 70732555
8-(2-methylphenyl)-1-oxa-8-azaspiro[4.5]decane
CID 142088748
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one
CID 70705717
(2-methyloxan-2-yl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 70711001

Frequently Asked Questions

What is the IUPAC name of (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone (CID 70713244) is (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone is Cc1ccccc1N1CCCN(C(=O)C2(C)CCCCO2)CC1.
What is the InChIKey of (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JXEHIPMJBAXSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-16-8-3-4-9-17(16)20-11-7-12-21(14-13-20)18(22)19(2)10-5-6-15-23-19/h3-4,8-9H,5-7,10-15H2,1-2H3.
What are the key properties of (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone?
(2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 316.44 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxan-2-yl)-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70713244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).