[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C18H28N2O3 — CID 112791438

IUPAC[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCN(C)CC2)ccc1OCC(C)C
InChIInChI=1S/C18H28N2O3/c1-14(2)13-23-16-7-6-15(12-17(16)22-4)18(21)20-9-5-8-19(3)10-11-20/h6-7,12,14H,5,8-11,13H2,1-4H3
InChIKeyGRDKUWJQJNZKBZ-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.51
Rot. Bonds5

About [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 112791438) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID112791438
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCN(C)CC2)ccc1OCC(C)C
InChIInChI=1S/C18H28N2O3/c1-14(2)13-23-16-7-6-15(12-17(16)22-4)18(21)20-9-5-8-19(3)10-11-20/h6-7,12,14H,5,8-11,13H2,1-4H3
InChIKeyGRDKUWJQJNZKBZ-UHFFFAOYSA-N
XLogP2.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8922176
(2-ethylpiperidin-1-yl)-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112760228
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
4-[3-methoxy-4-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119357851
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
CID 47085264

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 112791438) is [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is COc1cc(C(=O)N2CCCN(C)CC2)ccc1OCC(C)C.
What is the InChIKey of [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is GRDKUWJQJNZKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(2)13-23-16-7-6-15(12-17(16)22-4)18(21)20-9-5-8-19(3)10-11-20/h6-7,12,14H,5,8-11,13H2,1-4H3.
What are the key properties of [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 320.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 112791438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).