N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide

C17H29N7O2 — CID 111514852

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H29N7O2/c1-18-17(19-6-2-3-7-22-13-20-21-14-22)24-10-8-23(9-11-24)16(25)15-5-4-12-26-15/h13-15H,2-12H2,1H3,(H,18,19)
InChIKeyLAPVIFZSBFOCNC-UHFFFAOYSA-N
MW363.47 g/mol
LogP-0.04
Rot. Bonds6

About N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide

N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (PubChem CID 111514852) has the molecular formula C17H29N7O2 and a molecular weight of 363.47 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
PubChem CID111514852
Molecular FormulaC17H29N7O2
Molecular Weight363.47 g/mol
Exact Mass363.24
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H29N7O2/c1-18-17(19-6-2-3-7-22-13-20-21-14-22)24-10-8-23(9-11-24)16(25)15-5-4-12-26-15/h13-15H,2-12H2,1H3,(H,18,19)
InChIKeyLAPVIFZSBFOCNC-UHFFFAOYSA-N
XLogP-0.04
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (CID 111514852) is N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is C/N=C(\NCCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The InChIKey is LAPVIFZSBFOCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O2/c1-18-17(19-6-2-3-7-22-13-20-21-14-22)24-10-8-23(9-11-24)16(25)15-5-4-12-26-15/h13-15H,2-12H2,1H3,(H,18,19).
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide has a molecular weight of 363.47 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxolane-2-carbonyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111514852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).