3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine

C21H34N6 — CID 167987080

IUPAC3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine
SMILESCc1ccc(-n2nnc(C(C)NCCCN3CCCN(C)CC3)c2C)cc1
InChIInChI=1S/C21H34N6/c1-17-7-9-20(10-8-17)27-19(3)21(23-24-27)18(2)22-11-5-13-26-14-6-12-25(4)15-16-26/h7-10,18,22H,5-6,11-16H2,1-4H3
InChIKeyFJJZIRDLMVJISH-UHFFFAOYSA-N
MW370.55 g/mol
LogP2.56
Rot. Bonds7

About 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine

3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine (PubChem CID 167987080) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine
PubChem CID167987080
Molecular FormulaC21H34N6
Molecular Weight370.55 g/mol
Exact Mass370.28
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine
SMILESCc1ccc(-n2nnc(C(C)NCCCN3CCCN(C)CC3)c2C)cc1
InChIInChI=1S/C21H34N6/c1-17-7-9-20(10-8-17)27-19(3)21(23-24-27)18(2)22-11-5-13-26-14-6-12-25(4)15-16-26/h7-10,18,22H,5-6,11-16H2,1-4H3
InChIKeyFJJZIRDLMVJISH-UHFFFAOYSA-N
XLogP2.56
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine (CID 167987080) is 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine is Cc1ccc(-n2nnc(C(C)NCCCN3CCCN(C)CC3)c2C)cc1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine?
The InChIKey is FJJZIRDLMVJISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6/c1-17-7-9-20(10-8-17)27-19(3)21(23-24-27)18(2)22-11-5-13-26-14-6-12-25(4)15-16-26/h7-10,18,22H,5-6,11-16H2,1-4H3.
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine?
3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine has a molecular weight of 370.55 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 167987080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).