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

C23H27ClN2O4 — CID 108546992

IUPAC1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN2O4/c24-19-9-11-21(12-10-19)30-18-23(28)26-14-5-13-25(15-16-26)22(27)8-4-17-29-20-6-2-1-3-7-20/h1-3,6-7,9-12H,4-5,8,13-18H2
InChIKeyOFEPHAFPAJHFQR-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.64
Rot. Bonds8

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

1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one (PubChem CID 108546992) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
PubChem CID108546992
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN2O4/c24-19-9-11-21(12-10-19)30-18-23(28)26-14-5-13-25(15-16-26)22(27)8-4-17-29-20-6-2-1-3-7-20/h1-3,6-7,9-12H,4-5,8,13-18H2
InChIKeyOFEPHAFPAJHFQR-UHFFFAOYSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.64
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]-3-phenoxypropan-1-one
CID 108547297
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108535916
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one (CID 108546992) is 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The InChIKey is OFEPHAFPAJHFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c24-19-9-11-21(12-10-19)30-18-23(28)26-14-5-13-25(15-16-26)22(27)8-4-17-29-20-6-2-1-3-7-20/h1-3,6-7,9-12H,4-5,8,13-18H2.
What are the key properties of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one has a molecular weight of 430.93 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 108546992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).