ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate

C18H26N2O4 — CID 110799154

IUPACethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H26N2O4/c1-3-24-18(22)20-12-4-11-19(13-14-20)17(21)10-7-15-5-8-16(23-2)9-6-15/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyKWMZVYVMXALDMN-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.32
Rot. Bonds5

About ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate

ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 110799154) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID110799154
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H26N2O4/c1-3-24-18(22)20-12-4-11-19(13-14-20)17(21)10-7-15-5-8-16(23-2)9-6-15/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyKWMZVYVMXALDMN-UHFFFAOYSA-N
XLogP2.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate 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

1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110645765
ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate
CID 110348526
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate (CID 110799154) is ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)CCc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is KWMZVYVMXALDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-24-18(22)20-12-4-11-19(13-14-20)17(21)10-7-15-5-8-16(23-2)9-6-15/h5-6,8-9H,3-4,7,10-14H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).