4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine

C18H24N4O — CID 134808008

IUPAC4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine
SMILESCOCCNc1cc2c(cn1)CN(Cc1ccccc1)CCN2
InChIInChI=1S/C18H24N4O/c1-23-10-8-20-18-11-17-16(12-21-18)14-22(9-7-19-17)13-15-5-3-2-4-6-15/h2-6,11-12,19H,7-10,13-14H2,1H3,(H,20,21)
InChIKeyXCICIIZXGHLISP-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.57
Rot. Bonds6

About 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine

4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine (PubChem CID 134808008) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine.

Molecular Properties

Compound Name4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine
PubChem CID134808008
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine
SMILESCOCCNc1cc2c(cn1)CN(Cc1ccccc1)CCN2
InChIInChI=1S/C18H24N4O/c1-23-10-8-20-18-11-17-16(12-21-18)14-22(9-7-19-17)13-15-5-3-2-4-6-15/h2-6,11-12,19H,7-10,13-14H2,1H3,(H,20,21)
InChIKeyXCICIIZXGHLISP-UHFFFAOYSA-N
XLogP2.57
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine?
The IUPAC name of 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine (CID 134808008) is 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine.
What is the SMILES notation for 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine?
The canonical SMILES for 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine is COCCNc1cc2c(cn1)CN(Cc1ccccc1)CCN2.
What is the InChIKey of 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine?
The InChIKey is XCICIIZXGHLISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-23-10-8-20-18-11-17-16(12-21-18)14-22(9-7-19-17)13-15-5-3-2-4-6-15/h2-6,11-12,19H,7-10,13-14H2,1H3,(H,20,21).
What are the key properties of 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine?
4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine has a molecular weight of 312.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine is sourced from PubChem (CID 134808008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).