N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide

C14H19N7O2 — CID 169026912

IUPACN-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
SMILESC=C(CC)C(=O)NC(C)NC(=O)c1nnn(-c2cccn2C)n1
InChIInChI=1S/C14H19N7O2/c1-5-9(2)13(22)15-10(3)16-14(23)12-17-19-21(18-12)11-7-6-8-20(11)4/h6-8,10H,2,5H2,1,3-4H3,(H,15,22)(H,16,23)
InChIKeyXCLAGCDUNDAMDC-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.16
Rot. Bonds6

About N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide

N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide (PubChem CID 169026912) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
PubChem CID169026912
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC NameN-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
SMILESC=C(CC)C(=O)NC(C)NC(=O)c1nnn(-c2cccn2C)n1
InChIInChI=1S/C14H19N7O2/c1-5-9(2)13(22)15-10(3)16-14(23)12-17-19-21(18-12)11-7-6-8-20(11)4/h6-8,10H,2,5H2,1,3-4H3,(H,15,22)(H,16,23)
InChIKeyXCLAGCDUNDAMDC-UHFFFAOYSA-N
XLogP0.16
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide?
The IUPAC name of N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide (CID 169026912) is N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide.
What is the SMILES notation for N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide?
The canonical SMILES for N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide is C=C(CC)C(=O)NC(C)NC(=O)c1nnn(-c2cccn2C)n1.
What is the InChIKey of N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide?
The InChIKey is XCLAGCDUNDAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c1-5-9(2)13(22)15-10(3)16-14(23)12-17-19-21(18-12)11-7-6-8-20(11)4/h6-8,10H,2,5H2,1,3-4H3,(H,15,22)(H,16,23).
What are the key properties of N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide?
N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylidenebutanoylamino)ethyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide is sourced from PubChem (CID 169026912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).