(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone

C21H26N2O2 — CID 134813184

IUPAC(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone
SMILESCCN1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1
InChIInChI=1S/C21H26N2O2/c1-2-22-13-6-14-23(16-15-22)21(24)19-11-9-18(10-12-19)17-25-20-7-4-3-5-8-20/h3-5,7-12H,2,6,13-17H2,1H3
InChIKeyCBPOXDZUUXSRQQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.43
Rot. Bonds5

About (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone

(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone (PubChem CID 134813184) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone
PubChem CID134813184
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone
SMILESCCN1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1
InChIInChI=1S/C21H26N2O2/c1-2-22-13-6-14-23(16-15-22)21(24)19-11-9-18(10-12-19)17-25-20-7-4-3-5-8-20/h3-5,7-12H,2,6,13-17H2,1H3
InChIKeyCBPOXDZUUXSRQQ-UHFFFAOYSA-N
XLogP3.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[1-[4-(phenoxymethyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134041883
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027
[3-(methylamino)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119490079
[4-(ethylaminomethyl)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119645905
2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129008282
[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 110884966
(2-ethylpiperidin-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 55334521
N-butyl-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 27741719
[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
CID 143297647

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone?
The IUPAC name of (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone (CID 134813184) is (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone.
What is the SMILES notation for (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone?
The canonical SMILES for (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone is CCN1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1.
What is the InChIKey of (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone?
The InChIKey is CBPOXDZUUXSRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-2-22-13-6-14-23(16-15-22)21(24)19-11-9-18(10-12-19)17-25-20-7-4-3-5-8-20/h3-5,7-12H,2,6,13-17H2,1H3.
What are the key properties of (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone?
(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone has a molecular weight of 338.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone is sourced from PubChem (CID 134813184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).