(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C21H28N4O2 — CID 136528671

IUPAC(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1cc(CN2CCCN(C(=O)c3ccc(OC4CCC4)cc3)CC2)cn1
InChIInChI=1S/C21H28N4O2/c1-23-15-17(14-22-23)16-24-10-3-11-25(13-12-24)21(26)18-6-8-20(9-7-18)27-19-4-2-5-19/h6-9,14-15,19H,2-5,10-13,16H2,1H3
InChIKeyRSSDHQUJODNKHJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.70
Rot. Bonds5

About (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 136528671) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID136528671
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1cc(CN2CCCN(C(=O)c3ccc(OC4CCC4)cc3)CC2)cn1
InChIInChI=1S/C21H28N4O2/c1-23-15-17(14-22-23)16-24-10-3-11-25(13-12-24)21(26)18-6-8-20(9-7-18)27-19-4-2-5-19/h6-9,14-15,19H,2-5,10-13,16H2,1H3
InChIKeyRSSDHQUJODNKHJ-UHFFFAOYSA-N
XLogP2.70
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86938543
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 42512447
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905497
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
[4-[1-(furan-3-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 42382175
(4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone
CID 154880845
[4-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 42242129
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 126769377
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 136528671) is (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cn1cc(CN2CCCN(C(=O)c3ccc(OC4CCC4)cc3)CC2)cn1.
What is the InChIKey of (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is RSSDHQUJODNKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-15-17(14-22-23)16-24-10-3-11-25(13-12-24)21(26)18-6-8-20(9-7-18)27-19-4-2-5-19/h6-9,14-15,19H,2-5,10-13,16H2,1H3.
What are the key properties of (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 136528671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).