formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide

C16H30N6O3 — CID 154909106

IUPACformic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide
SMILESCC(CCC(=O)N(C)Cc1nncn1C)N1CCN(C)CC1.O=CO
InChIInChI=1S/C15H28N6O.CH2O2/c1-13(21-9-7-18(2)8-10-21)5-6-15(22)19(3)11-14-17-16-12-20(14)4;2-1-3/h12-13H,5-11H2,1-4H3;1H,(H,2,3)
InChIKeyQCBDHINBZJDHPG-UHFFFAOYSA-N
MW354.46 g/mol
LogP-0.11
Rot. Bonds6

About formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide

formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide (PubChem CID 154909106) has the molecular formula C16H30N6O3 and a molecular weight of 354.46 g/mol. Its IUPAC name is formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide.

Molecular Properties

Compound Nameformic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide
PubChem CID154909106
Molecular FormulaC16H30N6O3
Molecular Weight354.46 g/mol
Exact Mass354.24
IUPAC Nameformic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide
SMILESCC(CCC(=O)N(C)Cc1nncn1C)N1CCN(C)CC1.O=CO
InChIInChI=1S/C15H28N6O.CH2O2/c1-13(21-9-7-18(2)8-10-21)5-6-15(22)19(3)11-14-17-16-12-20(14)4;2-1-3/h12-13H,5-11H2,1-4H3;1H,(H,2,3)
InChIKeyQCBDHINBZJDHPG-UHFFFAOYSA-N
XLogP-0.11
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide?
The IUPAC name of formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide (CID 154909106) is formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide.
What is the SMILES notation for formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide?
The canonical SMILES for formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide is CC(CCC(=O)N(C)Cc1nncn1C)N1CCN(C)CC1.O=CO.
What is the InChIKey of formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide?
The InChIKey is QCBDHINBZJDHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O.CH2O2/c1-13(21-9-7-18(2)8-10-21)5-6-15(22)19(3)11-14-17-16-12-20(14)4;2-1-3/h12-13H,5-11H2,1-4H3;1H,(H,2,3).
What are the key properties of formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide?
formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide has a molecular weight of 354.46 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-methyl-4-(4-methylpiperazin-1-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide is sourced from PubChem (CID 154909106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).