N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine

C20H23N5 — CID 3068864

IUPACN-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine
SMILESCCNCCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12
InChIInChI=1S/C20H23N5/c1-3-21-7-4-8-23-20-16-11-15-17-12-22-9-6-18(17)25-19(15)13(2)14(16)5-10-24-20/h5-6,9-12,21,25H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyRUPSDCVSULNLGQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.98
Rot. Bonds6

About N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine

N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine (PubChem CID 3068864) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine
PubChem CID3068864
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC NameN-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine
SMILESCCNCCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12
InChIInChI=1S/C20H23N5/c1-3-21-7-4-8-23-20-16-11-15-17-12-22-9-6-18(17)25-19(15)13(2)14(16)5-10-24-20/h5-6,9-12,21,25H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyRUPSDCVSULNLGQ-UHFFFAOYSA-N
XLogP3.98
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine (CID 3068864) is N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine is CCNCCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12.
What is the InChIKey of N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine?
The InChIKey is RUPSDCVSULNLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-3-21-7-4-8-23-20-16-11-15-17-12-22-9-6-18(17)25-19(15)13(2)14(16)5-10-24-20/h5-6,9-12,21,25H,3-4,7-8H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine?
N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine has a molecular weight of 333.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine is sourced from PubChem (CID 3068864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).