N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide

C13H17N5O2 — CID 154844026

IUPACN-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide
SMILESCCCCOc1cccc(NC(=O)c2nnn(C)n2)c1
InChIInChI=1S/C13H17N5O2/c1-3-4-8-20-11-7-5-6-10(9-11)14-13(19)12-15-17-18(2)16-12/h5-7,9H,3-4,8H2,1-2H3,(H,14,19)
InChIKeyTYIGAHNJVYUABZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.64
Rot. Bonds6

About N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide

N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide (PubChem CID 154844026) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide
PubChem CID154844026
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide
SMILESCCCCOc1cccc(NC(=O)c2nnn(C)n2)c1
InChIInChI=1S/C13H17N5O2/c1-3-4-8-20-11-7-5-6-10(9-11)14-13(19)12-15-17-18(2)16-12/h5-7,9H,3-4,8H2,1-2H3,(H,14,19)
InChIKeyTYIGAHNJVYUABZ-UHFFFAOYSA-N
XLogP1.64
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
3-butoxy-N-(3-ethoxyphenyl)benzamide
CID 17098184
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
(3-hexoxyphenyl)urea
CID 102387253
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
N-[3-(2-phenoxyethoxy)phenyl]-4-propoxybenzamide
CID 17123567
4-[4-[(3-propoxyphenyl)carbamoyl]phenoxy]benzamide
CID 56545720
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
4-hydroxy-N-(3-pentoxyphenyl)benzamide
CID 54418426
5-methyl-N-(3-propoxyphenyl)furan-2-carboxamide
CID 2260679
2-oxo-N-(3-propoxyphenyl)-1H-pyridine-3-carboxamide
CID 38824053
3-ethoxy-N-(3-propoxyphenyl)benzamide
CID 17096771

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide?
The IUPAC name of N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide (CID 154844026) is N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide.
What is the SMILES notation for N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide?
The canonical SMILES for N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide is CCCCOc1cccc(NC(=O)c2nnn(C)n2)c1.
What is the InChIKey of N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide?
The InChIKey is TYIGAHNJVYUABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-3-4-8-20-11-7-5-6-10(9-11)14-13(19)12-15-17-18(2)16-12/h5-7,9H,3-4,8H2,1-2H3,(H,14,19).
What are the key properties of N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide?
N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide is sourced from PubChem (CID 154844026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).