3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C22H32N4O2 — CID 71930855

IUPAC3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(Cc3ccn(C(C)C)n3)CC2)cc1
InChIInChI=1S/C22H32N4O2/c1-18(2)26-14-11-20(23-26)17-24-12-4-13-25(16-15-24)22(27)10-7-19-5-8-21(28-3)9-6-19/h5-6,8-9,11,14,18H,4,7,10,12-13,15-17H2,1-3H3
InChIKeyKRZNPHHUDHTLRR-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.14
Rot. Bonds7

About 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 71930855) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID71930855
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(Cc3ccn(C(C)C)n3)CC2)cc1
InChIInChI=1S/C22H32N4O2/c1-18(2)26-14-11-20(23-26)17-24-12-4-13-25(16-15-24)22(27)10-7-19-5-8-21(28-3)9-6-19/h5-6,8-9,11,14,18H,4,7,10,12-13,15-17H2,1-3H3
InChIKeyKRZNPHHUDHTLRR-UHFFFAOYSA-N
XLogP3.14
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762608
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709767
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53148661
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 56521181
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 71930855) is 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCN(Cc3ccn(C(C)C)n3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KRZNPHHUDHTLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-18(2)26-14-11-20(23-26)17-24-12-4-13-25(16-15-24)22(27)10-7-19-5-8-21(28-3)9-6-19/h5-6,8-9,11,14,18H,4,7,10,12-13,15-17H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 384.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 71930855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).