[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

C23H26N2O4 — CID 108543536

IUPAC[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)c1
InChIInChI=1S/C23H26N2O4/c1-18(26)29-21-10-5-9-20(17-21)23(28)25-14-6-13-24(15-16-25)22(27)12-11-19-7-3-2-4-8-19/h2-5,7-10,17H,6,11-16H2,1H3
InChIKeyXTLAKQIVPQKXSO-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.92
Rot. Bonds5

About [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108543536) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108543536
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)c1
InChIInChI=1S/C23H26N2O4/c1-18(26)29-21-10-5-9-20(17-21)23(28)25-14-6-13-24(15-16-25)22(27)12-11-19-7-3-2-4-8-19/h2-5,7-10,17H,6,11-16H2,1H3
InChIKeyXTLAKQIVPQKXSO-UHFFFAOYSA-N
XLogP2.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926777
[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926770
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926846
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926769
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926851
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108543536) is [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)c1.
What is the InChIKey of [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is XTLAKQIVPQKXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-18(26)29-21-10-5-9-20(17-21)23(28)25-14-6-13-24(15-16-25)22(27)12-11-19-7-3-2-4-8-19/h2-5,7-10,17H,6,11-16H2,1H3.
What are the key properties of [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 394.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108543536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).