N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C20H31N3O3 — CID 2100795

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC1=NCCCCC1
InChIInChI=1S/C20H31N3O3/c1-3-25-18-15-17(23-10-12-24-13-11-23)19(26-4-2)14-16(18)22-20-8-6-5-7-9-21-20/h14-15H,3-13H2,1-2H3,(H,21,22)
InChIKeyHVSHIYJPTYPFNV-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.70
Rot. Bonds6

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2100795) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2100795
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC1=NCCCCC1
InChIInChI=1S/C20H31N3O3/c1-3-25-18-15-17(23-10-12-24-13-11-23)19(26-4-2)14-16(18)22-20-8-6-5-7-9-21-20/h14-15H,3-13H2,1-2H3,(H,21,22)
InChIKeyHVSHIYJPTYPFNV-UHFFFAOYSA-N
XLogP3.70
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2100795) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCOc1cc(N2CCOCC2)c(OCC)cc1NC1=NCCCCC1.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is HVSHIYJPTYPFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-25-18-15-17(23-10-12-24-13-11-23)19(26-4-2)14-16(18)22-20-8-6-5-7-9-21-20/h14-15H,3-13H2,1-2H3,(H,21,22).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 361.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2100795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).