(4-butanoylphenyl) 1,4-diazepane-1-carboxylate

C16H22N2O3 — CID 123580581

IUPAC(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
SMILESCCCC(=O)c1ccc(OC(=O)N2CCCNCC2)cc1
InChIInChI=1S/C16H22N2O3/c1-2-4-15(19)13-5-7-14(8-6-13)21-16(20)18-11-3-9-17-10-12-18/h5-8,17H,2-4,9-12H2,1H3
InChIKeySHMUNMNFVWDZCP-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.46
Rot. Bonds4

About (4-butanoylphenyl) 1,4-diazepane-1-carboxylate

(4-butanoylphenyl) 1,4-diazepane-1-carboxylate (PubChem CID 123580581) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (4-butanoylphenyl) 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
PubChem CID123580581
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
SMILESCCCC(=O)c1ccc(OC(=O)N2CCCNCC2)cc1
InChIInChI=1S/C16H22N2O3/c1-2-4-15(19)13-5-7-14(8-6-13)21-16(20)18-11-3-9-17-10-12-18/h5-8,17H,2-4,9-12H2,1H3
InChIKeySHMUNMNFVWDZCP-UHFFFAOYSA-N
XLogP2.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-butanoylphenyl) 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

(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303735
(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82296475
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930
(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82302827
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 82064884
(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303733
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
1-piperazin-1-yl-3-(4-propanoylphenoxy)propan-1-one
CID 82147379
(4-butoxycarbonylphenyl) piperidine-1-carboxylate
CID 13371959

Frequently Asked Questions

What is the IUPAC name of (4-butanoylphenyl) 1,4-diazepane-1-carboxylate?
The IUPAC name of (4-butanoylphenyl) 1,4-diazepane-1-carboxylate (CID 123580581) is (4-butanoylphenyl) 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (4-butanoylphenyl) 1,4-diazepane-1-carboxylate?
The canonical SMILES for (4-butanoylphenyl) 1,4-diazepane-1-carboxylate is CCCC(=O)c1ccc(OC(=O)N2CCCNCC2)cc1.
What is the InChIKey of (4-butanoylphenyl) 1,4-diazepane-1-carboxylate?
The InChIKey is SHMUNMNFVWDZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-4-15(19)13-5-7-14(8-6-13)21-16(20)18-11-3-9-17-10-12-18/h5-8,17H,2-4,9-12H2,1H3.
What are the key properties of (4-butanoylphenyl) 1,4-diazepane-1-carboxylate?
(4-butanoylphenyl) 1,4-diazepane-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoylphenyl) 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 123580581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).