[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C21H26N2O2 — CID 134001201

IUPAC[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCOc1cccc(CN2CCCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H26N2O2/c1-17-6-3-8-19(14-17)21(24)23-11-5-10-22(12-13-23)16-18-7-4-9-20(15-18)25-2/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3
InChIKeyYRZBOJONZPKMMG-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.35
Rot. Bonds4

About [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 134001201) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID134001201
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCOc1cccc(CN2CCCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H26N2O2/c1-17-6-3-8-19(14-17)21(24)23-11-5-10-22(12-13-23)16-18-7-4-9-20(15-18)25-2/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3
InChIKeyYRZBOJONZPKMMG-UHFFFAOYSA-N
XLogP3.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297424
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
[2-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19323262

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 134001201) is [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is COc1cccc(CN2CCCN(C(=O)c3cccc(C)c3)CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is YRZBOJONZPKMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-17-6-3-8-19(14-17)21(24)23-11-5-10-22(12-13-23)16-18-7-4-9-20(15-18)25-2/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3.
What are the key properties of [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 338.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 134001201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).