1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone

C15H22N2O3 — CID 119415903

IUPAC1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCNCC2)cc1OC
InChIInChI=1S/C15H22N2O3/c1-3-20-13-6-5-12(11-14(13)19-2)15(18)17-9-4-7-16-8-10-17/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeyVCTMZVMTIDGYJD-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.53
Rot. Bonds4

About 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone

1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone (PubChem CID 119415903) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
PubChem CID119415903
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCNCC2)cc1OC
InChIInChI=1S/C15H22N2O3/c1-3-20-13-6-5-12(11-14(13)19-2)15(18)17-9-4-7-16-8-10-17/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeyVCTMZVMTIDGYJD-UHFFFAOYSA-N
XLogP1.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 119418599
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
(3-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119378962
4-(3-ethoxy-4-methoxybenzoyl)piperazin-2-one
CID 31095647
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
(3-ethoxy-4-methoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957769
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone (CID 119415903) is 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCCNCC2)cc1OC.
What is the InChIKey of 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone?
The InChIKey is VCTMZVMTIDGYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-20-13-6-5-12(11-14(13)19-2)15(18)17-9-4-7-16-8-10-17/h5-6,11,16H,3-4,7-10H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone?
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone has a molecular weight of 278.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone is sourced from PubChem (CID 119415903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).