4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine

C18H22N4O — CID 137071451

IUPAC4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine
SMILESCCOC1=N/C(=N/c2cccnc2)CCc2[nH]c(CC)c(C)c21
InChIInChI=1S/C18H22N4O/c1-4-14-12(3)17-15(21-14)8-9-16(22-18(17)23-5-2)20-13-7-6-10-19-11-13/h6-7,10-11,21H,4-5,8-9H2,1-3H3/b20-16+
InChIKeyCKBGBKFCBADPCE-CAPFRKAQSA-N
MW310.40 g/mol
LogP3.74
Rot. Bonds3

About 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine

4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine (PubChem CID 137071451) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine.

Molecular Properties

Compound Name4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine
PubChem CID137071451
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine
SMILESCCOC1=N/C(=N/c2cccnc2)CCc2[nH]c(CC)c(C)c21
InChIInChI=1S/C18H22N4O/c1-4-14-12(3)17-15(21-14)8-9-16(22-18(17)23-5-2)20-13-7-6-10-19-11-13/h6-7,10-11,21H,4-5,8-9H2,1-3H3/b20-16+
InChIKeyCKBGBKFCBADPCE-CAPFRKAQSA-N
XLogP3.74
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine?
The IUPAC name of 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine (CID 137071451) is 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine.
What is the SMILES notation for 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine?
The canonical SMILES for 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine is CCOC1=N/C(=N/c2cccnc2)CCc2[nH]c(CC)c(C)c21.
What is the InChIKey of 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine?
The InChIKey is CKBGBKFCBADPCE-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H22N4O/c1-4-14-12(3)17-15(21-14)8-9-16(22-18(17)23-5-2)20-13-7-6-10-19-11-13/h6-7,10-11,21H,4-5,8-9H2,1-3H3/b20-16+.
What are the key properties of 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine?
4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine has a molecular weight of 310.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-ethyl-3-methyl-N-pyridin-3-yl-7,8-dihydro-1H-pyrrolo[3,2-c]azepin-6-imine is sourced from PubChem (CID 137071451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).