N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide

C14H20N6O2 — CID 126836211

IUPACN-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide
SMILESCCCCOc1ncccc1CNC(=O)CCc1nn[nH]n1
InChIInChI=1S/C14H20N6O2/c1-2-3-9-22-14-11(5-4-8-15-14)10-16-13(21)7-6-12-17-19-20-18-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,16,21)(H,17,18,19,20)
InChIKeyXITRQVVMTDBUQE-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.02
Rot. Bonds9

About N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide

N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide (PubChem CID 126836211) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide
PubChem CID126836211
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC NameN-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide
SMILESCCCCOc1ncccc1CNC(=O)CCc1nn[nH]n1
InChIInChI=1S/C14H20N6O2/c1-2-3-9-22-14-11(5-4-8-15-14)10-16-13(21)7-6-12-17-19-20-18-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,16,21)(H,17,18,19,20)
InChIKeyXITRQVVMTDBUQE-UHFFFAOYSA-N
XLogP1.02
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
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 N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide?
The IUPAC name of N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide (CID 126836211) is N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide.
What is the SMILES notation for N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide?
The canonical SMILES for N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide is CCCCOc1ncccc1CNC(=O)CCc1nn[nH]n1.
What is the InChIKey of N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide?
The InChIKey is XITRQVVMTDBUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-2-3-9-22-14-11(5-4-8-15-14)10-16-13(21)7-6-12-17-19-20-18-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,16,21)(H,17,18,19,20).
What are the key properties of N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide?
N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide has a molecular weight of 304.35 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanamide is sourced from PubChem (CID 126836211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).