ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate

C27H34N2O6 — CID 108929672

IUPACethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccccc3C(C)C)CC2)cc1
InChIInChI=1S/C27H34N2O6/c1-5-33-27(32)35-22-13-11-21(12-14-22)26(31)29-16-8-15-28(17-18-29)25(30)20(4)34-24-10-7-6-9-23(24)19(2)3/h6-7,9-14,19-20H,5,8,15-18H2,1-4H3
InChIKeyQYSRCVOMAMQEGF-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.49
Rot. Bonds7

About ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate

ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate (PubChem CID 108929672) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
PubChem CID108929672
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Nameethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccccc3C(C)C)CC2)cc1
InChIInChI=1S/C27H34N2O6/c1-5-33-27(32)35-22-13-11-21(12-14-22)26(31)29-16-8-15-28(17-18-29)25(30)20(4)34-24-10-7-6-9-23(24)19(2)3/h6-7,9-14,19-20H,5,8,15-18H2,1-4H3
InChIKeyQYSRCVOMAMQEGF-UHFFFAOYSA-N
XLogP4.49
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate 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

ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108546579
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108535764
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108544081
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 108535800
ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929757
2-(2-propan-2-ylphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546585
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate (CID 108929672) is ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccccc3C(C)C)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The InChIKey is QYSRCVOMAMQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-5-33-27(32)35-22-13-11-21(12-14-22)26(31)29-16-8-15-28(17-18-29)25(30)20(4)34-24-10-7-6-9-23(24)19(2)3/h6-7,9-14,19-20H,5,8,15-18H2,1-4H3.
What are the key properties of ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate has a molecular weight of 482.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108929672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).