methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate

C18H29N5O3 — CID 70698526

IUPACmethyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate
SMILESCCCCCn1nnnc1C(C)(CCCC(=O)OC)NCc1ccco1
InChIInChI=1S/C18H29N5O3/c1-4-5-6-12-23-17(20-21-22-23)18(2,11-7-10-16(24)25-3)19-14-15-9-8-13-26-15/h8-9,13,19H,4-7,10-12,14H2,1-3H3
InChIKeyADKPMNYCVMZGKG-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.80
Rot. Bonds12

About methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate

methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate (PubChem CID 70698526) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate.

Molecular Properties

Compound Namemethyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate
PubChem CID70698526
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Namemethyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate
SMILESCCCCCn1nnnc1C(C)(CCCC(=O)OC)NCc1ccco1
InChIInChI=1S/C18H29N5O3/c1-4-5-6-12-23-17(20-21-22-23)18(2,11-7-10-16(24)25-3)19-14-15-9-8-13-26-15/h8-9,13,19H,4-7,10-12,14H2,1-3H3
InChIKeyADKPMNYCVMZGKG-UHFFFAOYSA-N
XLogP2.80
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(furan-2-ylmethylamino)butanoate
CID 30403384
(2R)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]-N-(furan-2-ylmethyl)butan-2-amine
CID 94086636
butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47138505
ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate
CID 10498217
2-(furan-2-ylmethylamino)-N-pentylacetamide
CID 108996263
hexyl N-(furan-2-ylmethyl)carbamate
CID 67843167
methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate
CID 86804435
N-(furan-2-ylmethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 5045478
N-butyl-N'-(furan-2-ylmethyl)butanediamide
CID 3970511
2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide
CID 67838577
3-(furan-2-ylmethylamino)-3-methylbutan-2-ol
CID 115866780
N-(furan-2-ylmethyl)-3-pentanoyl-1,3-thiazolidine-4-carboxamide
CID 42744735

Frequently Asked Questions

What is the IUPAC name of methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate?
The IUPAC name of methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate (CID 70698526) is methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate.
What is the SMILES notation for methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate?
The canonical SMILES for methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate is CCCCCn1nnnc1C(C)(CCCC(=O)OC)NCc1ccco1.
What is the InChIKey of methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate?
The InChIKey is ADKPMNYCVMZGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-4-5-6-12-23-17(20-21-22-23)18(2,11-7-10-16(24)25-3)19-14-15-9-8-13-26-15/h8-9,13,19H,4-7,10-12,14H2,1-3H3.
What are the key properties of methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate?
methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate has a molecular weight of 363.46 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(furan-2-ylmethylamino)-5-(1-pentyltetrazol-5-yl)hexanoate is sourced from PubChem (CID 70698526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).