3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide

C19H17ClN6O2 — CID 41182111

IUPAC3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Cl)c1)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C19H17ClN6O2/c20-14-5-1-4-13(9-14)19(28)21-11-17(27)22-15-6-2-3-12(10-15)18-23-24-25-26(18)16-7-8-16/h1-6,9-10,16H,7-8,11H2,(H,21,28)(H,22,27)
InChIKeyDKHOKUDBAVLZRI-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.70
Rot. Bonds6

About 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide

3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide (PubChem CID 41182111) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide
PubChem CID41182111
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Cl)c1)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C19H17ClN6O2/c20-14-5-1-4-13(9-14)19(28)21-11-17(27)22-15-6-2-3-12(10-15)18-23-24-25-26(18)16-7-8-16/h1-6,9-10,16H,7-8,11H2,(H,21,28)(H,22,27)
InChIKeyDKHOKUDBAVLZRI-UHFFFAOYSA-N
XLogP2.70
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide (CID 41182111) is 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Cl)c1)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide?
The InChIKey is DKHOKUDBAVLZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c20-14-5-1-4-13(9-14)19(28)21-11-17(27)22-15-6-2-3-12(10-15)18-23-24-25-26(18)16-7-8-16/h1-6,9-10,16H,7-8,11H2,(H,21,28)(H,22,27).
What are the key properties of 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide?
3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide has a molecular weight of 396.84 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 41182111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).