ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate

C14H25N3O2 — CID 79508435

IUPACethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC2=NCCCCC2)CC1
InChIInChI=1S/C14H25N3O2/c1-2-19-14(18)17-10-7-12(8-11-17)16-13-6-4-3-5-9-15-13/h12H,2-11H2,1H3,(H,15,16)
InChIKeyVGGCWXQZYWMCKS-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.17
Rot. Bonds2

About ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate

ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate (PubChem CID 79508435) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate
PubChem CID79508435
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC2=NCCCCC2)CC1
InChIInChI=1S/C14H25N3O2/c1-2-19-14(18)17-10-7-12(8-11-17)16-13-6-4-3-5-9-15-13/h12H,2-11H2,1H3,(H,15,16)
InChIKeyVGGCWXQZYWMCKS-UHFFFAOYSA-N
XLogP2.17
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate (CID 79508435) is ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate is CCOC(=O)N1CCC(NC2=NCCCCC2)CC1.
What is the InChIKey of ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate?
The InChIKey is VGGCWXQZYWMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-2-19-14(18)17-10-7-12(8-11-17)16-13-6-4-3-5-9-15-13/h12H,2-11H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate?
ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate is sourced from PubChem (CID 79508435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).