N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine

C22H27N5 — CID 12733993

IUPACN',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1nccc2c(C)c3[nH]c4ncccc4c3cc12
InChIInChI=1S/C22H27N5/c1-4-27(5-2)13-7-11-23-21-19-14-18-17-8-6-10-24-22(17)26-20(18)15(3)16(19)9-12-25-21/h6,8-10,12,14H,4-5,7,11,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyQGAMUVOPYWEQSU-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.72
Rot. Bonds7

About N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine

N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine (PubChem CID 12733993) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine
PubChem CID12733993
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC NameN',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1nccc2c(C)c3[nH]c4ncccc4c3cc12
InChIInChI=1S/C22H27N5/c1-4-27(5-2)13-7-11-23-21-19-14-18-17-8-6-10-24-22(17)26-20(18)15(3)16(19)9-12-25-21/h6,8-10,12,14H,4-5,7,11,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyQGAMUVOPYWEQSU-UHFFFAOYSA-N
XLogP4.72
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine (CID 12733993) is N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine is CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ncccc4c3cc12.
What is the InChIKey of N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine?
The InChIKey is QGAMUVOPYWEQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-4-27(5-2)13-7-11-23-21-19-14-18-17-8-6-10-24-22(17)26-20(18)15(3)16(19)9-12-25-21/h6,8-10,12,14H,4-5,7,11,13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine?
N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine has a molecular weight of 361.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(2-methyl-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-7-yl)propane-1,3-diamine is sourced from PubChem (CID 12733993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).