1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one

C25H32N2O4 — CID 108546612

IUPAC1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)CCCOc3ccccc3)CC2)cc1C
InChIInChI=1S/C25H32N2O4/c1-20-11-12-23(18-21(20)2)31-19-25(29)27-14-7-13-26(15-16-27)24(28)10-6-17-30-22-8-4-3-5-9-22/h3-5,8-9,11-12,18H,6-7,10,13-17,19H2,1-2H3
InChIKeyDNIZQKXQQBKIGA-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.60
Rot. Bonds8

About 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one

1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one (PubChem CID 108546612) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
PubChem CID108546612
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)CCCOc3ccccc3)CC2)cc1C
InChIInChI=1S/C25H32N2O4/c1-20-11-12-23(18-21(20)2)31-19-25(29)27-14-7-13-26(15-16-27)24(28)10-6-17-30-22-8-4-3-5-9-22/h3-5,8-9,11-12,18H,6-7,10,13-17,19H2,1-2H3
InChIKeyDNIZQKXQQBKIGA-UHFFFAOYSA-N
XLogP3.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108535966
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546674
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
2-(3,4-dimethylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108553005
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one (CID 108546612) is 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one is Cc1ccc(OCC(=O)N2CCCN(C(=O)CCCOc3ccccc3)CC2)cc1C.
What is the InChIKey of 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The InChIKey is DNIZQKXQQBKIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-20-11-12-23(18-21(20)2)31-19-25(29)27-14-7-13-26(15-16-27)24(28)10-6-17-30-22-8-4-3-5-9-22/h3-5,8-9,11-12,18H,6-7,10,13-17,19H2,1-2H3.
What are the key properties of 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one has a molecular weight of 424.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 108546612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).