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

C20H28N4O2 — CID 86938543

IUPAC(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)cc1C
InChIInChI=1S/C20H28N4O2/c1-4-26-19-7-6-18(12-16(19)2)20(25)24-9-5-8-23(10-11-24)15-17-13-21-22(3)14-17/h6-7,12-14H,4-5,8-11,15H2,1-3H3
InChIKeyIKERPBHSLLCNRI-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.48
Rot. Bonds5

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

(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 86938543) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID86938543
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)cc1C
InChIInChI=1S/C20H28N4O2/c1-4-26-19-7-6-18(12-16(19)2)20(25)24-9-5-8-23(10-11-24)15-17-13-21-22(3)14-17/h6-7,12-14H,4-5,8-11,15H2,1-3H3
InChIKeyIKERPBHSLLCNRI-UHFFFAOYSA-N
XLogP2.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905497
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671
[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329795
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
CID 86938536
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 86938543) is (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is CCOc1ccc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)cc1C.
What is the InChIKey of (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is IKERPBHSLLCNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-26-19-7-6-18(12-16(19)2)20(25)24-9-5-8-23(10-11-24)15-17-13-21-22(3)14-17/h6-7,12-14H,4-5,8-11,15H2,1-3H3.
What are the key properties of (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 356.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86938543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).