4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide

C19H37N5O2 — CID 170101410

IUPAC4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCNCN1CC(C)CN(CNC(=O)C2CCC(C(C)=O)CC2)CN(C)C1
InChIInChI=1S/C19H37N5O2/c1-15-9-23(11-20-3)13-22(4)14-24(10-15)12-21-19(26)18-7-5-17(6-8-18)16(2)25/h15,17-18,20H,5-14H2,1-4H3,(H,21,26)
InChIKeyCYQIOTFFHZMTFV-UHFFFAOYSA-N
MW367.54 g/mol
LogP0.73
Rot. Bonds6

About 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide

4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 170101410) has the molecular formula C19H37N5O2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide
PubChem CID170101410
Molecular FormulaC19H37N5O2
Molecular Weight367.54 g/mol
Exact Mass367.29
IUPAC Name4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCNCN1CC(C)CN(CNC(=O)C2CCC(C(C)=O)CC2)CN(C)C1
InChIInChI=1S/C19H37N5O2/c1-15-9-23(11-20-3)13-22(4)14-24(10-15)12-21-19(26)18-7-5-17(6-8-18)16(2)25/h15,17-18,20H,5-14H2,1-4H3,(H,21,26)
InChIKeyCYQIOTFFHZMTFV-UHFFFAOYSA-N
XLogP0.73
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide (CID 170101410) is 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide is CNCN1CC(C)CN(CNC(=O)C2CCC(C(C)=O)CC2)CN(C)C1.
What is the InChIKey of 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is CYQIOTFFHZMTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2/c1-15-9-23(11-20-3)13-22(4)14-24(10-15)12-21-19(26)18-7-5-17(6-8-18)16(2)25/h15,17-18,20H,5-14H2,1-4H3,(H,21,26).
What are the key properties of 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide?
4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 367.54 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[3,7-dimethyl-5-(methylaminomethyl)-1,3,5-triazocan-1-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 170101410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).