(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate

C17H24N4O4 — CID 55398660

IUPAC(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCc2nnnn2CCC)cc1OC
InChIInChI=1S/C17H24N4O4/c1-4-6-10-24-14-8-7-13(11-15(14)23-3)17(22)25-12-16-18-19-20-21(16)9-5-2/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyFZALEOXQTJQNKT-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.63
Rot. Bonds10

About (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate

(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate (PubChem CID 55398660) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate
PubChem CID55398660
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCc2nnnn2CCC)cc1OC
InChIInChI=1S/C17H24N4O4/c1-4-6-10-24-14-8-7-13(11-15(14)23-3)17(22)25-12-16-18-19-20-21(16)9-5-2/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyFZALEOXQTJQNKT-UHFFFAOYSA-N
XLogP2.63
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-propyltetrazol-5-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8628062
(1-propyltetrazol-5-yl)methyl 2,3-dimethoxybenzoate
CID 9203407
(1-propyltetrazol-5-yl)methyl 3-(dimethylamino)benzoate
CID 55397232
(1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate
CID 55402770
(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate
CID 166205114
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280
4-butoxy-3-methoxybenzamide
CID 47102628
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55999037
(1-propyltetrazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18275889
(1-propyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 35306474
N-[(1-butyltetrazol-5-yl)methyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 56792182

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate (CID 55398660) is (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCc2nnnn2CCC)cc1OC.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate?
The InChIKey is FZALEOXQTJQNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-4-6-10-24-14-8-7-13(11-15(14)23-3)17(22)25-12-16-18-19-20-21(16)9-5-2/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate?
(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate has a molecular weight of 348.40 g/mol, XLogP of 2.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 55398660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).